Z-matrices of Radicals and Transition States ******** Radicals ******** ct-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31373097 r23=1.51313224 r34=1.52968337 r15=1.08272492 r26=1.09970252 r37=1.10033042 r38=1.1003224 r49=1.09535893 r4a=1.09546755 r4b=1.09535884 a123=126.58150197 a234=114.57713201 a215=137.12392322 a326=115.01097771 a237=108.35100674 a238=108.35300336 a349=110.93696895 a34a=110.86270199 a34b=110.93553594 d1234=-0.04528108 d5123=-179.99630333 d6234=179.95786952 d1237=123.14274638 d1238=-123.23593592 d2349=59.74668096 d234a=179.99595672 d234b=-59.75416413 Rotational constants (GHZ): 16.3838034 5.6876506 4.4537015 cc-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31321961 r23=1.52234289 r34=1.52891363 r15=1.08265095 r26=1.09427742 r37=1.10008397 r38=1.10010063 r49=1.095783 r4a=1.09527946 r4b=1.09578194 a123=126.90801394 a234=115.23782449 a215=138.26994343 a326=114.50938081 a237=107.98513393 a238=107.99014389 a349=111.17508168 a34a=110.67684313 a34b=111.17701582 d1234=0.13870398 d5123=-0.16573661 d6234=179.98283707 d1237=123.38620668 d1238=-123.10759883 d2349=60.07420201 d234a=-179.9964065 d234b=-60.06568291 Rotational constants (GHZ): 15.5301310 5.9113083 4.5208930 tc-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31324975 r23=1.52077577 r34=1.5361 r15=1.08410871 r26=1.09445706 r37=1.09974216 r38=1.09615939 r49=1.09542502 r4a=1.09606004 r4b=1.09659793 a123=125.60723262 a234=112.32921905 a215=136.9573352 a326=115.15025164 a237=108.59496869 a238=109.66520456 a349=110.95580381 a34a=110.90203183 a34b=111.18511489 d1234=-119.3717992 d5123=-0.83921668 d6234=59.79581229 d1237=119.67538068 d1238=3.41472019 d2349=61.74994819 d234a=-177.99384755 d234b=-58.08509698 Rotational constants (GHZ): 23.1707935 4.3585394 4.2674362 tt-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31316965 r23=1.51303291 r34=1.53685613 r15=1.083041 r26=1.10014906 r37=1.09969887 r38=1.09543425 r49=1.09541451 r4a=1.09588786 r4b=1.09681498 a123=125.97837975 a234=112.42154131 a215=137.25018812 a326=115.19577065 a237=108.84923254 a238=109.30471298 a349=110.90321797 a34a=110.92456809 a34b=111.21671787 d1234=-119.17410738 d5123=179.66613107 d6234=59.85635397 d1237=119.85904905 d1238=3.49357136 d2349=61.84791927 d234a=-177.92011534 d234b=-58.00027346 Rotational constants (GHZ): 24.6024943 4.3007803 4.1565769 cis-2-buten-2-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.5176613 r23=1.31622532 r34=1.47330559 r15=1.09433875 r16=1.09795598 r17=1.09796701 r28=1.0934118 r49=1.10342708 r4a=1.09770899 r4b=1.09769845 a123=125.9607268 a234=141.36770213 a215=111.8644333 a216=110.82831532 a217=110.82886496 a328=118.83771262 a349=111.76799829 a34a=111.41992231 a34b=111.43575055 d1234=0.08189457 d5123=0.03987677 d6123=120.69172346 d7123=-120.61020685 d8234=-179.94445135 d2349=-0.18802774 d234a=119.96259056 d234b=-120.34816359 Rotational constants (GHZ): 20.0625499 4.6760515 3.9800104 trans-2-buten-2-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.50900589 r23=1.31569213 r34=1.4733063 r15=1.09374863 r16=1.09816657 r17=1.09813328 r28=1.10041634 r49=1.10366344 r4a=1.09764431 r4b=1.09764053 a123=125.92255242 a234=139.95950289 a215=111.11555608 a216=111.0671326 a217=111.06279709 a328=118.39611789 a349=111.1095781 a34a=111.615739 a34b=111.61021208 d1234=-179.98292299 d5123=-0.01214899 d6123=120.57508636 d7123=-120.6059288 d8234=-0.02862273 d2349=0.0427799 d234a=120.05178375 d234b=-119.96386049 Rotational constants (GHZ): 42.2656825 3.6137577 3.4729010 cis-1-buten-2-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.3138266 r23=1.47711118 r34=1.54407765 r15=1.09651049 r16=1.08966962 r37=1.09953913 r38=1.09953913 r49=1.09499542 r4a=1.09499542 r4b=1.09559498 a123=140.61939666 a234=113.67308735 a215=122.25316781 a216=122.2759612 a237=109.22198661 a238=109.22198661 a349=110.8685368 a34a=110.8685368 a34b=110.4059016 d1234=0. d5123=0. d6123=180. d1237=122.50885075 d1238=-122.50885075 d2349=60.04511234 d234a=-60.04511234 d234b=180. Rotational constants (GHZ): 17.9726765 5.1839488 4.2344262 trans-1-buten-2-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31337117 r23=1.47621045 r34=1.53959456 r15=1.09709094 r16=1.08948576 r37=1.10526026 r38=1.09930133 r49=1.0949263 r4a=1.09488829 r4b=1.09533943 a123=140.37601997 a234=113.33410492 a215=121.83241243 a216=122.56396139 a237=108.96367697 a238=109.48152003 a349=110.88087836 a34a=110.85522966 a34b=110.55070435 d1234=118.91680119 d5123=0.48761896 d6123=-179.63786917 d1237=-3.32122202 d1238=-118.84634132 d2349=59.74500167 d234a=-60.07208127 d234b=179.79829128 Rotational constants (GHZ): 26.4871833 4.1000598 3.8949338 cis-1-methylallyl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.38519447 r23=1.39266663 r34=1.4967735 r15=1.08552741 r16=1.08488299 r27=1.09048753 r38=1.08861352 r49=1.09335397 r4a=1.09970107 r4b=1.09970411 a123=127.50032234 a234=126.38957821 a215=122.46596369 a216=120.83750317 a327=115.91580232 a238=117.48624165 a349=112.75708852 a34a=111.07691637 a34b=111.08228068 d1234=0.0146322 d5123=0.00218866 d6123=-179.99588945 d7234=-179.9888345 d1238=-179.99927615 d2349=-0.00881341 d234a=120.98144457 d234b=-121.00001773 Rotational constants (GHZ): 18.0756637 5.3645161 4.2451849 trans-1-methylallyl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.38539078 r23=1.38881525 r34=1.49557326 r15=1.08687742 r16=1.0847874 r27=1.09175657 r38=1.09029312 r49=1.0955646 r4a=1.10020414 r4b=1.10018189 a123=125.3679256 a234=124.66883795 a215=121.24875349 a216=121.5600754 a327=117.06945815 a238=118.20142934 a349=111.6533565 a34a=111.59698535 a34b=111.58941261 d1234=179.98725987 d5123=-0.00123304 d6123=179.99300111 d7234=-0.00914393 d1238=-0.01174002 d2349=-0.0145542 d234a=120.71684423 d234b=-120.75059136 Rotational constants (GHZ): 38.1033473 3.9779566 3.6837530 cis-3-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33320639 r23=1.51339677 r34=1.49097623 r15=1.08688252 r16=1.08661725 r27=1.09086953 r38=1.10862065 r39=1.10131652 r4a=1.08553419 r4b=1.08469064 a123=126.31537912 a234=116.14950051 a215=121.9584884 a216=121.35559216 a327=114.76020479 a238=107.3552475 a239=108.79654087 a34a=120.3803568 a34b=120.89277021 d1234=11.76555462 d5123=0.26773807 d6123=179.73904857 d7234=-168.66432461 d1238=135.03790568 d1239=-112.9770551 d234a=43.70830517 d234b=-147.58677589 Rotational constants (GHZ): 16.4863850 5.7138209 4.4311463 trans-3-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33320759 r23=1.51016539 r34=1.4967685 r15=1.08852697 r16=1.08680221 r27=1.09065581 r38=1.10068339 r39=1.10558975 r4a=1.08556436 r4b=1.08534174 a123=125.04359912 a234=113.11487414 a215=121.67495517 a216=121.82819334 a327=115.5310371 a238=109.55699935 a239=108.6027364 a34a=120.28718376 a34b=121.13782372 d1234=-119.43803112 d5123=-0.514191 d6123=179.67881622 d7234=59.63758441 d1238=118.488094 d1239=3.717568 d234a=39.80420542 d234b=-148.8763539 Rotational constants (GHZ): 24.7227844 4.3148638 4.1990678 ******** Conformational Transition States ******** cc-1-buten-1-yl to ct-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.3033792 r23=1.52405757 r34=1.52803052 r15=1.06715828 r26=1.10140571 r37=1.10034988 r38=1.10033992 r49=1.09557817 r4a=1.09555084 r4b=1.09558052 a123=126.88371045 a234=114.749779 a215=179.99452139 a326=113.55354567 a237=108.03305165 a238=108.03858357 a349=110.96303385 a34a=110.89186291 a34b=110.96163402 d1234=-0.00685684 d5123=-86.56254522 d6234=179.98231066 d1237=123.27357477 d1238=-123.29232343 d2349=59.7948713 d234a=-179.98637829 d234b=-59.76929809 Rotational constants (GHZ): 15.7337914 5.7862424 4.4633987 tc-1-buten-1-yl to tt-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.30297216 r23=1.52353024 r34=1.53594958 r15=1.06724784 r26=1.10194531 r37=1.09988875 r38=1.09519032 r49=1.09555993 r4a=1.09605461 r4b=1.09682514 a123=126.37196378 a234=112.19617063 a215=179.5895457 a326=113.75140317 a237=108.5270442 a238=109.47088805 a349=110.91537166 a34a=110.97715901 a34b=111.20769007 d1234=-118.55790908 d5123=-87.11855254 d6234=60.40353279 d1237=120.71818967 d1238=4.2617392 d2349=62.25616966 d234a=-177.49237436 d234b=-57.5512951 Rotational constants (GHZ): 24.0098575 4.2959266 4.1810941 ct-1-buten-1-yl to tt-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.3134811 r23=1.52260064 r34=1.53615413 r15=1.0827593 r26=1.09897289 r37=1.09784012 r38=1.09611015 r49=1.09503311 r4a=1.0962537 r4b=1.0956783 a123=125.83636597 a234=113.30760896 a215=137.27860913 a326=116.15332142 a237=109.19055037 a238=108.92010884 a349=110.60524689 a34a=110.92893197 a34b=111.09259423 d1234=-58.51805558 d5123=179.57596764 d6234=120.95111448 d1237=63.47215274 d1238=179.10591899 d2349=59.41926919 d234a=179.60477053 d234b=-60.07463752 Rotational constants (GHZ): 17.8371999 5.1396723 4.3995004 cc-1-buten-1-yl to tc-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31321156 r23=1.53197734 r34=1.53519904 r15=1.08358112 r26=1.09338724 r37=1.09806131 r38=1.09645646 r49=1.09539219 r4a=1.09625587 r4b=1.09544848 a123=125.90495112 a234=113.74082266 a215=138.26219019 a326=115.7926289 a237=109.17549323 a238=108.51960988 a349=111.13426776 a34a=110.81560834 a34b=111.04956536 d1234=-56.38250846 d5123=-0.17817545 d6234=123.56314257 d1237=66.15421685 d1238=-178.56350988 d2349=60.70335498 d234a=-179.31532826 d234b=-59.08328327 Rotational constants (GHZ): 16.6840591 5.3397131 4.4911866 tc-1-buten-1-yl, to itself via CCCC rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31280611 r23=1.53180028 r34=1.53242576 r15=1.08389928 r26=1.09439802 r37=1.09760802 r38=1.0976051 r49=1.0963974 r4a=1.09544997 r4b=1.09639564 a123=126.04462293 a234=112.61802025 a215=137.83336392 a326=115.39944194 a237=109.2999384 a238=109.29970427 a349=111.14186279 a34a=111.03371554 a34b=111.14276893 d1234=-179.98984954 d5123=-0.01297092 d6234=0.0031232 d1237=57.90340673 d1238=-57.88399597 d2349=59.94527297 d234a=179.9689135 d234b=-60.00457689 Rotational constants (GHZ): 30.3093038 4.1780728 3.8469964 tt-1-buten-1-yl to itself via CCCC rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31296232 r23=1.5227563 r34=1.53235179 r15=1.08275754 r26=1.10002401 r37=1.09760973 r38=1.09762409 r49=1.09659362 r4a=1.09524765 r4b=1.09659459 a123=126.25091731 a234=112.83797381 a215=137.13257617 a326=115.58872435 a237=109.24753807 a238=109.24367085 a349=111.19493514 a34a=111.05698214 a34b=111.19355419 d1234=179.95444024 d5123=179.98663226 d6234=-0.05294794 d1237=57.67597437 d1238=-57.77328035 d2349=60.01232405 d234a=-179.97303683 d234b=-59.95977056 Rotational constants (GHZ): 17.8371999 5.1396723 4.3995004 ct-1-buten-1-yl methyl rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31352402 r23=1.51444232 r34=1.54445202 r15=1.08244951 r26=1.09968807 r37=1.09928532 r38=1.09928066 r4a=1.09462001 r4b=1.09461934 r49=1.09438099 a123=127.34293251 a234=115.34344707 a215=137.16537002 a326=114.60615307 a237=107.69313151 a238=107.68958971 a34a=111.55919048 a34b=111.55906901 a349=110.98962082 d1234=0.00702364 d5123=179.99263206 d6234=179.99129394 d1237=123.82369445 d1238=-123.8053473 d234a=119.95645422 d234b=-119.90744616 d2349=0.0243723 Rotational constants (GHZ): 16.4269045 5.5713992 4.3837451 cc-1-buten-1-yl methyl rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31236827 r23=1.52462501 r34=1.54367256 r15=1.08199259 r26=1.09503646 r37=1.09901581 r38=1.09901943 r4a=1.09453387 r4b=1.09453384 r49=1.09356336 a123=128.65638791 a234=116.72311474 a215=139.6262041 a326=113.54361226 a237=107.10310486 a238=107.10004047 a34a=111.43474971 a34b=111.43692982 a349=112.02276283 d1234=0.04641856 d5123=-0.01255927 d6234=-179.96850259 d1237=124.08033242 d1238=-123.98182437 d234a=120.05324067 d234b=-120.04500987 d2349=0.00584354 Rotational constants (GHZ): 15.7339451 5.6783531 4.3972359 tc-1-buten-1-yl methyl rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31319957 r23=1.52165006 r34=1.55208574 r15=1.08409674 r26=1.09430742 r37=1.09840795 r38=1.09502941 r4a=1.09466664 r4b=1.09498017 r49=1.09516782 a123=125.60986979 a234=112.92104037 a215=136.9540761 a326=115.13382638 a237=108.10103607 a238=109.0983621 a34a=111.29250415 a34b=111.81957732 a349=111.43428718 d1234=-121.58912407 d5123=-0.43769801 d6234=57.82608217 d1237=116.86583615 d1238=1.78568063 d234a=121.68266365 d234b=-118.05256879 d2349=2.24608321 Rotational constants (GHZ): 23.5042369 4.2981571 4.1981457 tt-1-buten-1-yl methyl rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31315735 r23=1.5137434 r34=1.55265811 r15=1.08301043 r26=1.10004371 r37=1.09840607 r38=1.0943347 r4a=1.09465923 r4b=1.09498936 r49=1.09524819 a123=125.9907277 a234=113.0513923 a215=137.2441976 a326=115.20348444 a237=108.36878036 a238=108.70199853 a34a=111.25417205 a34b=111.89478305 a349=111.45847304 d1234=-121.71629143 d5123=179.85125776 d6234=57.6452466 d1237=116.69171011 d1238=1.55243609 d234a=121.58524202 d234b=-118.15762549 d2349=2.19799011 Rotational constants (GHZ): 25.0151404 4.2358629 4.0915725 cis-2-buten-2-yl to trans-2-buten-2-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.52135674 r23=1.3045149 r34=1.45354071 r15=1.09382961 r16=1.09827016 r17=1.0983098 r28=1.10172663 r49=1.09831432 r4a=1.10308918 r4b=1.10277387 a123=126.37335751 a234=178.29998191 a215=111.46722639 a216=110.70174872 a217=110.76791723 a328=119.92022067 a349=110.9522244 a34a=112.56999768 a34b=112.58636662 d1234=-42.59674327 d5123=0.77573586 d6123=121.55532436 d7123=-119.96025068 d8234=137.81574104 d2349=129.78579186 d234a=-110.41471128 d234b=9.88415542 Rotational constants (GHZ): 31.1111737 3.7559439 3.4974991 cis-2-buten-2-yl, methyl rotation on 1-carbon C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.51772803 r23=1.31605941 r34=1.47829788 r15=1.09441669 r16=1.09814402 r17=1.0981663 r28=1.0933129 r4a=1.09956616 r4b=1.09758293 r49=1.0995724 a123=125.66678021 a234=141.39816236 a215=111.77218719 a216=110.86482705 a217=110.86986468 a328=118.9729579 a34a=111.66689487 a34b=111.45150584 a349=111.66654623 d1234=-0.04835089 d5123=0.19124729 d6123=120.83711818 d7123=-120.4552613 d8234=179.98153951 d234a=60.45951855 d234b=179.99426184 d2349=-60.47225679 Rotational constants (GHZ): 19.9732526 4.6776988 3.9789127 cis-2-buten-2-yl methyl rotation on 4-carbon C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.52680463 r23=1.31622992 r34=1.4737829 r16=1.0966522 r17=1.09435195 r15=1.09665456 r28=1.09215448 r49=1.10325523 r4a=1.09782516 r4b=1.09782045 a123=125.41336364 a234=140.85838677 a216=111.65902456 a217=110.67306001 a215=111.65999934 a328=118.62997069 a349=111.65639863 a34a=111.46794882 a34b=111.47346289 d1234=0.02983661 d6123=60.20597395 d7123=-179.99127642 d5123=-60.18810564 d8234=-179.97548684 d2349=-0.0366066 d234a=120.11957085 d234b=-120.19689408 Rotational constants (GHZ): 19.6998011 4.7121278 3.9917532 trans-2-buten-2-yl, methyl rotation on 1-carbon C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.50983339 r23=1.31542977 r34=1.47803536 r15=1.09375942 r16=1.09824589 r17=1.09822361 r28=1.10072537 r4a=1.09935495 r4b=1.09757959 r49=1.09933892 a123=125.66712347 a234=141.25578927 a215=111.09965238 a216=111.06626567 a217=111.05714365 a328=118.95958112 a34a=111.60948172 a34b=111.49939233 a349=111.60409563 d1234=179.99102685 d5123=-0.21509758 d6123=120.38334018 d7123=-120.81482826 d8234=-0.02778507 d234a=60.49350872 d234b=-179.97236569 d2349=-60.43570016 Rotational constants (GHZ): 42.0574931 3.5995074 3.4592847 trans-2-buten-2-yl, methyl rotation on 4-carbon C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.51745275 r23=1.31535584 r34=1.47262717 r16=1.09631231 r17=1.09422152 r15=1.09630854 r28=1.09993132 r49=1.1038189 r4a=1.09779147 r4b=1.0977914 a123=125.92970187 a234=140.03142765 a216=111.52521577 a217=110.89094736 a215=111.52619765 a328=117.89351786 a349=111.12198982 a34a=111.66148263 a34b=111.65929526 d1234=179.98899123 d6123=59.99958424 d7123=-179.97518344 d5123=-59.94820558 d8234=-0.01110487 d2349=0.02321882 d234a=120.03025257 d234b=-119.98186411 Rotational constants (GHZ): 42.1639425 3.6025540 3.4619830 cis-1-buten-2-yl to trans-1-buten-2-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31373104 r23=1.48136462 r34=1.54189055 r15=1.09744062 r16=1.09005251 r38=1.10100032 r37=1.09937826 r49=1.09470785 r4a=1.09485462 r4b=1.09592561 a123=141.20949826 a234=113.27152071 a215=122.51335998 a216=122.18114268 a238=109.14924956 a237=109.75804224 a349=110.81217664 a34a=110.98489099 a34b=110.54907899 d1234=58.1758492 d5123=1.25900968 d6123=-178.92779796 d1238=-64.5181057 d1237=-179.68893444 d2349=58.70225125 d234a=-61.11925775 d234b=178.79807239 Rotational constants (GHZ): 19.8011424 4.7337641 4.1373020 trans-1-buten-2-yl to itself, via CCCC rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31260986 r23=1.48080223 r34=1.54036548 r15=1.09731524 r16=1.09015232 r37=1.10080058 r38=1.10080058 r49=1.09491815 r4a=1.09491815 r4b=1.09538917 a123=142.63359696 a234=113.46961644 a215=122.5058675 a216=122.14585778 a237=109.27111591 a238=109.27111591 a349=110.88628979 a34a=110.88628979 a34b=110.55232643 d1234=180. d5123=0. d6123=180. d1237=58.0259576 d1238=-58.0259576 d2349=59.89559676 d234a=-59.89559676 d234b=180. Rotational constants (GHZ): 32.6722031 3.9002287 3.6422316 cis-1-buten-2-yl, methyl rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31315223 r23=1.47656328 r34=1.56033064 r15=1.09664288 r16=1.08967972 r37=1.09858405 r38=1.09858405 r4a=1.0934194 r4b=1.09414539 r49=1.09414539 a123=142.15049309 a234=114.86954308 a215=122.61868036 a216=122.07202492 a237=108.51289107 a238=108.51289107 a34a=111.79621892 a34b=111.03021001 a349=111.03021001 d1234=0. d5123=0. d6123=180. d1237=123.21774268 d1238=-123.21774268 d234a=0. d234b=-119.95773177 d2349=119.95773177 Rotational constants (GHZ): 18.1767674 5.0332148 4.1426428 trans-1-buten-2-yl, methyl rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31370315 r23=1.47597964 r34=1.5551312 r15=1.09713312 r16=1.08940876 r37=1.10453356 r38=1.09836479 r4a=1.09370173 r4b=1.09428892 r49=1.09428376 a123=140.23526826 a234=113.82499473 a215=121.80054446 a216=122.53968219 a237=108.45006536 a238=108.99524557 a34a=111.12537823 a34b=111.12492959 a349=111.47317554 d1234=118.80426793 d5123=0.11549698 d6123=-179.98926107 d1237=-3.99589124 d1238=-118.25878729 d234a=-0.31344899 d234b=-120.11470886 d2349=119.75537634 Rotational constants (GHZ): 26.4255096 4.0643211 3.8621947 cis-1-buten-2-yl to trans-1-buten-2-yl via CCC bend C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.30256901 r23=1.45692418 r34=1.5486252 r15=1.09824534 r16=1.09867937 r37=1.10034368 r38=1.10209234 r49=1.0946514 r4a=1.09462618 r4b=1.09626909 a123=178.93417835 a234=114.65800117 a215=123.01375905 a216=123.11644553 a237=109.03516364 a238=109.72123006 a349=110.83031238 a34a=110.75662896 a34b=110.24850476 d1234=139.19838883 d5123=-148.83805186 d6123=31.34192619 d1237=-98.52917158 d1238=16.76178624 d2349=60.36838653 d234a=-59.62908373 d234b=-179.56619463 Rotational constants (GHZ): 25.7991487 4.0898771 3.6943509 cis-1-methylallyl to trans-1-methylallyl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33632749 r23=1.47425587 r34=1.49679395 r15=1.08755489 r16=1.08733076 r27=1.09769021 r38=1.08964301 r49=1.09774212 r4a=1.10530419 r4b=1.09563241 a123=125.32521538 a234=121.50737606 a215=121.63328968 a216=121.56368521 a327=116.85505976 a238=118.24189905 a349=111.30142942 a34a=112.04856432 a34b=111.59424675 d1234=97.63469852 d5123=0.72310392 d6123=-179.49779817 d7234=-81.72766377 d1238=-98.53743149 d2349=-46.37341935 d234a=72.40419337 d234b=-167.71574693 Rotational constants (GHZ): 23.4724641 4.2899270 4.1181181 cis-1-methylallyl, methyl rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.38220179 r23=1.3947933 r34=1.50080168 r15=1.08590795 r16=1.08501789 r27=1.09021079 r38=1.08723953 r4a=1.09962362 r4b=1.09382302 r49=1.09964044 a123=126.01112687 a234=124.32389545 a215=121.88632338 a216=121.26895215 a327=116.66432084 a238=117.97004607 a34a=111.73827304 a34b=111.43034979 a349=111.73630968 d1234=-0.00218046 d5123=0.00244702 d6123=179.9983137 d7234=179.99445354 d1238=-179.98889222 d234a=59.5332765 d234b=179.95823149 d2349=-59.61962883 Rotational constants (GHZ): 17.4825172 5.5669671 4.3357112 trans-1-methylallyl, methyl rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.382159 r23=1.39226765 r34=1.50159001 r15=1.08701479 r16=1.08487865 r27=1.09218785 r38=1.08902556 r4a=1.09984123 r4b=1.09399082 r49=1.09983765 a123=125.3000398 a234=123.85137061 a215=121.19923884 a216=121.63254798 a327=117.2030669 a238=118.07083355 a34a=111.84809564 a34b=111.55801988 a349=111.85192675 d1234=-179.98674129 d5123=0.00256376 d6123=-179.99537613 d7234=0.0147732 d1238=0.01053605 d234a=59.67436185 d234b=-179.95875238 d2349=-59.58921254 Rotational constants (GHZ): 37.7575349 3.9832386 3.6852935 cis-1-methylallyl, CH2 rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.47079694 r23=1.34015894 r34=1.50154493 r15=1.08792635 r16=1.08792834 r27=1.09606228 r38=1.09047371 r49=1.09421516 r4a=1.09863759 r4b=1.09862986 a123=126.54246565 a234=126.01324949 a215=121.20825397 a216=121.21042513 a327=117.26169522 a238=117.95879846 a349=111.47350886 a34a=111.07834526 a34b=111.08181841 d1234=-0.0040992 d5123=95.27665833 d6123=-95.26045631 d7234=179.99434363 d1238=179.99330754 d2349=-0.05659292 d234a=120.76052144 d234b=-120.88164455 Rotational constants (GHZ): 16.5463094 5.4403504 4.3249203 trans-1-methylallyl, CH2 rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.47021682 r23=1.33870623 r34=1.50192456 r15=1.08781652 r16=1.08781668 r27=1.09761586 r38=1.09075257 r49=1.09544319 r4a=1.09856153 r4b=1.09856902 a123=125.610062 a234=124.95939128 a215=121.20530228 a216=121.20508859 a327=117.67186655 a238=118.68739992 a349=111.53632511 a34a=111.25182968 a34b=111.25094678 d1234=179.99659376 d5123=-95.03253554 d6123=95.02758041 d7234=-0.00445564 d1238=0.00071131 d2349=0.034099 d234a=120.74130412 d234b=-120.67032034 Rotational constants (GHZ): 38.2777713 3.8570477 3.6716595 cis-3-buten-1-yl to trans-3-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33343378 r23=1.51755915 r34=1.49663917 r15=1.08848212 r16=1.08679157 r27=1.08985126 r38=1.10462799 r39=1.10230893 r4a=1.08447745 r4b=1.08611734 a123=124.45804966 a234=114.11158548 a215=121.74338002 a216=121.72641259 a327=116.65658154 a238=109.03496862 a239=109.65669797 a34a=120.89772348 a34b=120.24305135 d1234=64.77816523 d5123=0.52099319 d6123=-179.42954134 d7234=-114.62326804 d1238=-171.70312502 d1239=-58.01821095 d234a=20.56073998 d234b=-168.04226398 Rotational constants (GHZ): 18.0766252 5.1142647 4.4516072 cis-3-buten-1-yl to itself via CCCC rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33266216 r23=1.51036459 r34=1.49012327 r15=1.08643213 r16=1.08652336 r27=1.09103873 r38=1.10651621 r39=1.10651621 r4a=1.08282223 r4b=1.08510326 a123=127.81393625 a234=117.80716236 a215=122.93708043 a216=121.01525846 a327=113.91368672 a238=107.87432558 a239=107.87432558 a34a=122.8466869 a34b=119.51619 d1234=0. d5123=0. d6123=180. d7234=180. d1238=124.69273803 d1239=-124.69273803 d234a=0. d234b=180. Rotational constants (GHZ): 17.0379170 5.6081481 4.3285546 trans-3-buten-1-yl to itself, via CCCC rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33269815 r23=1.51733152 r34=1.49173708 r15=1.08885443 r16=1.08650936 r27=1.09054205 r38=1.10759422 r39=1.10199976 r4a=1.0857161 r4b=1.08503394 a123=125.09899676 a234=114.19200587 a215=122.02449847 a216=121.60047733 a327=115.99777118 a238=108.79823709 a239=109.73964338 a34a=121.00905664 a34b=120.57148414 d1234=178.88885486 d5123=-0.06348488 d6123=-179.98960978 d7234=-0.97559179 d1238=-57.98570521 d1239=55.26760738 d234a=21.87773589 d234b=-167.76731034 Rotational constants (GHZ): 32.4926344 4.1641726 3.7832468 cis-3-buten-1-yl, CH2 rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.3326369 r23=1.52113743 r34=1.49275394 r15=1.08719064 r16=1.08664205 r27=1.0914355 r38=1.10157845 r39=1.10159558 r4a=1.08545285 r4b=1.08545779 a123=126.384623 a234=116.14749025 a215=121.81461579 a216=121.37606035 a327=114.42973623 a238=107.56908645 a239=107.56416688 a34a=120.9183843 a34b=120.91228836 d1234=-0.02296007 d5123=-0.00035345 d6123=-179.99946252 d7234=179.9775705 d1238=123.52241076 d1239=-123.56168508 d234a=85.42981561 d234b=-85.27503309 Rotational constants (GHZ): 15.8945787 5.7519383 4.4685761 trans-3-buten-1-yl, CH2 rotation C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33256686 r23=1.51361275 r34=1.49770057 r15=1.08837057 r16=1.08691456 r27=1.09124905 r38=1.1071831 r39=1.09643275 r4a=1.08426143 r4b=1.08600553 a123=125.12738191 a234=112.63406079 a215=121.72798734 a216=121.77497526 a327=115.51599597 a238=108.14404698 a239=109.66663855 a34a=121.6121859 a34b=120.45831336 d1234=-122.65031808 d5123=-0.11612046 d6123=179.97874706 d7234=56.9059107 d1238=115.98507549 d1239=0.81481717 d234a=130.11111285 d234b=-50.27523557 Rotational constants (GHZ): 24.3884319 4.3125139 4.1796533 ******** Isomerization Transition States ******** cis-1-methylallyl to itself C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.49710141 r23=1.33960841 r34=1.49708947 r15=1.09388331 r16=1.09390293 r27=1.08877205 r38=1.08877473 r49=1.38393639 r4a=1.09389274 r4b=1.09388803 a123=113.30457923 a234=113.30555506 a215=117.23732215 a216=117.22916488 a327=124.21446858 a238=124.2147151 a349=90.90190961 a34a=117.23450004 a34b=117.23676851 d1234=0.00383864 d5123=111.2751626 d6123=-111.30349823 d7234=-179.99883863 d1238=179.98636064 d2349=0.0197959 d234a=111.30822977 d234b=-111.25983142 Rotational constants (GHZ): 13.7795441 7.3824473 5.1301844 cis-3-buten-1-yl to ct-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.32730523 r23=1.51922639 r34=1.53454494 r15=1.39323538 r16=1.08499735 r27=1.09036228 r38=1.09875966 r39=1.09880823 r4a=1.09077452 r4b=1.09080008 a123=113.79009398 a234=104.73753004 a215=97.63348069 a216=133.30288517 a327=121.4378664 a238=111.07859912 a239=111.08533509 a34a=116.59140173 a34b=116.55465943 d1234=-0.01578107 d5123=-0.00972181 d6123=179.96881046 d7234=-179.9916698 d1238=121.04929521 d1239=-121.05616753 d234a=111.85565315 d234b=-111.77502496 Rotational constants (GHZ): 14.0979132 7.3558835 5.1498285 trans-1-buten-2-yl to trans-3-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.32391012 r23=1.50072605 r34=1.53836939 r15=1.09306975 r16=1.08706966 r37=1.09660259 r38=1.09605058 r49=1.40619438 r4a=1.08903384 r4b=1.08964182 a123=139.68892451 a234=91.10952452 a215=121.45762385 a216=122.12000849 a237=113.01477338 a238=115.7295258 a349=82.67182985 a34a=117.2667093 a34b=118.47455502 d1234=150.94740125 d5123=10.7591796 d6123=-170.60135704 d1237=-93.89139428 d1238=31.61004475 d2349=7.40735512 d234a=-98.79144014 d234b=115.63678356 Rotational constants (GHZ): 23.1745816 4.7853089 4.2313450 trans-1-methylallyl to tt-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.32657254 r23=1.50778182 r34=1.51092396 r15=1.09075851 r16=1.43149848 r27=1.08823185 r38=1.0951343 r49=1.0960141 r4a=1.0955127 r4b=1.10138474 a123=99.09148169 a234=120.029745 a215=137.17376925 a216=83.65520881 a327=128.99452297 a238=115.55180331 a349=110.93832695 a34a=111.50439056 a34b=110.95492068 d1234=-111.07224709 d5123=-179.99151924 d6123=-0.5755803 d7234=68.52019852 d1238=103.28902981 d2349=46.43579304 d234a=167.50770105 d234b=-72.70284606 Rotational constants (GHZ): 21.7367930 4.8283323 4.6560678 trans-1-methylallyl to trans-2-buten-2-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.50328039 r23=1.32873904 r34=1.48723293 r15=1.09301921 r16=1.09302175 r27=1.0883632 r38=1.42255828 r49=1.09985496 r4a=1.09707622 r4b=1.0970627 a123=99.6611218 a234=140.01627943 a215=118.62915171 a216=118.6279955 a327=131.16899995 a238=83.65483083 a349=110.83594177 a34a=111.27633446 a34b=111.28159901 d1234=-179.97274884 d5123=-106.78403049 d6123=106.82302297 d7234=0.00720176 d1238=-0.00788279 d2349=-0.06998482 d234a=120.19169046 d234b=-120.33690332 Rotational constants (GHZ): 29.6931857 4.2982622 3.9465991 cis-1-buten-2-yl to cis-1-methylallyl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33795201 r23=1.42547328 r34=1.51147863 r15=1.09321199 r16=1.08703185 r37=1.34025632 r38=1.09072422 r49=1.09506274 r4a=1.10018872 r4b=1.09519244 a123=139.06377898 a234=124.47312705 a215=121.09557443 a216=122.36742598 a237=56.14960302 a238=116.59561611 a349=110.56199233 a34a=110.18034893 a34b=111.83812004 d1234=13.21271818 d5123=35.1387199 d6123=-150.76273023 d1237=124.93902053 d1238=-152.20424564 d2349=31.89213738 d234a=-86.61126464 d234b=153.73590866 Rotational constants (GHZ): 19.8749367 4.8633287 4.1276402 trans-1-buten-2-yl to trans-1-methylallyl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33607585 r23=1.42829134 r34=1.50841509 r15=1.09350614 r16=1.08693067 r37=1.09669991 r38=1.34349719 r49=1.09560767 r4a=1.09939455 r4b=1.09604825 a123=139.48717652 a234=121.89914197 a215=120.96089151 a216=122.43020834 a237=119.38568281 a238=55.61734601 a349=110.76010309 a34a=110.23813943 a34b=112.02681995 d1234=145.85206025 d5123=-33.25186022 d6123=151.54042498 d1237=-19.57536395 d1238=-124.96028783 d2349=25.29470534 d234a=-93.13709187 d234b=147.31338479 Rotational constants (GHZ): 35.4978426 3.8499940 3.7494150 cis-2-buten-2-yl to itself C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.49431686 r23=1.30025139 r34=1.49431686 r15=1.10036254 r16=1.09635484 r17=1.09635484 r38=1.29292424 r49=1.10036254 r4a=1.09635484 r4b=1.09635484 a123=147.19319561 a234=147.19319561 a215=111.05033246 a216=111.02444072 a217=111.02444072 a238=59.81235559 a349=111.05033246 a34a=111.02444072 a34b=111.02444072 d1234=0. d5123=0. d6123=120.30743281 d7123=-120.30743281 d1238=180. d2349=0. d234a=120.30743281 d234b=-120.30743281 Rotational constants (GHZ): 28.3521483 3.8367845 3.5279269 cis-1-buten-2-yl to cc-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.29806428 r23=1.49666549 r34=1.53794383 r15=1.09571191 r16=1.28727463 r37=1.09810744 r38=1.09810744 r49=1.0951582 r4a=1.0951582 r4b=1.09590487 a123=147.50458769 a234=112.39844379 a215=144.74140345 a216=59.94462454 a237=108.97862756 a238=108.97862756 a349=110.88131871 a34a=110.88131871 a34b=110.67944455 d1234=0. d5123=0. d6123=180. d1237=122.47193383 d1238=-122.47193383 d2349=59.94014968 d234a=-59.94014968 d234b=180. Rotational constants (GHZ): 18.4395121 5.0527353 4.1707383 trans-1-buten-2-yl to tc-1-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.29718461 r23=1.49464358 r34=1.53633473 r15=1.09637633 r16=1.28722874 r37=1.10206758 r38=1.09811137 r49=1.09521589 r4a=1.09498985 r4b=1.09542639 a123=148.63182516 a234=113.22744445 a215=144.22727434 a216=60.07705447 a237=108.22723709 a238=108.80161332 a349=110.81796224 a34a=110.94496678 a34b=110.60173848 d1234=126.63723836 d5123=1.77937203 d6123=174.77392576 d1237=4.1630317 d1238=-111.3160079 d2349=59.26772183 d234a=-60.5221023 d234b=179.36535426 Rotational constants (GHZ): 27.2521090 4.0808222 3.8611485 trans-1-methylallyl to trans-2-buten-2-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.42840982 r23=1.33433699 r34=1.503724 r15=1.09409615 r16=1.08808651 r27=1.29887814 r38=1.09714821 r49=1.09425576 r4a=1.09919733 r4b=1.0991077 a123=140.57816811 a234=125.70240735 a215=122.65105282 a216=119.0772643 a327=138.37976891 a238=117.80253748 a349=111.04847569 a34a=111.46638657 a34b=111.22299405 d1234=151.63092225 d5123=-20.76653332 d6123=145.7602426 d7234=54.28938013 d1238=-32.22365954 d2349=-0.55655802 d234a=120.15199742 d234b=-121.09850288 Rotational constants (GHZ): 39.2341071 3.7715213 3.6146855 cis-1-methylallyl to cis-2-buten-2-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.43021158 r23=1.33520407 r34=1.51075673 r15=1.09410518 r16=1.08800315 r27=1.29751569 r38=1.09042759 r49=1.09484752 r4a=1.1000932 r4b=1.09801106 a123=140.44666581 a234=123.97061237 a215=122.74541063 a216=119.07330092 a327=138.83968896 a238=119.5048982 a349=111.34885283 a34a=111.07937066 a34b=111.4413133 d1234=-31.12901953 d5123=-21.69975522 d6123=145.13693662 d7234=-128.75451172 d1238=152.40831934 d2349=-1.34288507 d234a=119.00436883 d234b=-122.15116703 Rotational constants (GHZ): 20.6517151 4.7626187 4.0664119 trans-1-methylallyl to trans-3-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,3,r3b,2,a23b,1,d123b,0 Variables: r12=1.35260977 r23=1.4431403 r34=1.49110748 r15=1.08750761 r16=1.0850937 r27=1.09153826 r3b=1.25569607 r38=1.08847125 r4a=1.08200378 r49=1.08362229 a123=125.3795426 a234=124.37009131 a215=121.7444388 a216=121.39073387 a327=116.08765384 a23b=113.68365425 a238=117.89262076 a34a=119.516948 a349=119.83117213 d1234=-170.68156317 d5123=1.32405521 d6123=-179.05730309 d7234=10.05055055 d123b=121.74169718 d1238=-6.0647252 d234a=166.45465857 d2349=-3.76327985 Rotational constants (GHZ): 37.5392180 4.0414630 3.7231195 cis-1-methylallyl to cis-3-buten-1-yl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 H,3,r38,2,a238,1,d1238,0 Variables: r12=1.35297686 r23=1.44738153 r34=1.48380867 r15=1.08650156 r16=1.08532571 r27=1.08941678 r38=1.25234693 r39=1.08785638 r4a=1.082066 r4b=1.08258607 a123=126.61684536 a234=125.14275931 a215=122.39638312 a216=121.1016173 a327=114.89314184 a238=116.05867158 a239=117.57706339 a34a=120.52902039 a34b=119.55223654 d1234=2.900008 d5123=3.39865829 d6123=-177.55227072 d7234=-175.32212281 d1238=72.73759764 d1239=-160.8915286 d234a=9.52295498 d234b=-163.52489138 Rotational constants (GHZ): 18.4960195 5.4354806 4.2954990 ******** Dissociation Transition States ******** cc-1-buten-1-yl to ethyl plus acetylene C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.22535351 r23=2.3424482 r34=1.49389329 r15=1.06747861 r26=1.0702214 r37=1.08800578 r38=1.08800578 r49=1.09602471 r4a=1.10280406 r4b=1.09602471 a123=116.44038814 a234=106.75750395 a215=165.47539345 a326=89.83151624 a237=95.77523657 a238=95.77523657 a349=111.37642643 a34a=111.70511959 a34b=111.37642643 d1234=0. d5123=0. d6234=180. d1237=122.01437931 d1238=-122.01437931 d2349=60.26641046 d234a=180. d234b=-60.26641046 Rotational constants (GHZ): 14.4529644 4.1532894 3.3672573 tc-1-buten-1-yl to ethyl plus acetylene C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.22535699 r23=2.34003996 r34=1.49635053 r15=1.06758502 r26=1.0707381 r37=1.08761125 r38=1.0859122 r49=1.09640295 r4a=1.1034885 r4b=1.09801082 a123=116.98109016 a234=104.65850495 a215=165.2364424 a326=89.25882073 a237=95.72725613 a238=98.05028051 a349=111.6469856 a34a=111.79255066 a34b=111.94091357 d1234=-141.48972876 d5123=-0.84019407 d6234=38.17349107 d1237=97.01756539 d1238=-19.24292433 d2349=62.77675152 d234a=-177.55545981 d234b=-58.35401901 Rotational constants (GHZ): 21.2310894 3.2781037 3.0564770 ct-1-buten-1-yl to 1-butyne plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.21925133 r23=1.47309339 r34=1.53879424 r15=1.06669964 r26=1.97975978 r37=1.0972268 r38=1.09721789 r49=1.09438581 r4a=1.09541424 r4b=1.09438808 a123=163.9873415 a234=112.27082431 a215=170.40638344 a326=94.90054759 a237=109.15603553 a238=109.14353974 a349=110.86687227 a34a=110.16079479 a34b=110.86842634 d1234=0.16141523 d5123=179.91601706 d6234=179.95125208 d1237=122.51164124 d1238=-122.18414612 d2349=59.91372354 d234a=179.9159407 d234b=-60.08065212 Rotational constants (GHZ): 19.5935701 4.6938709 3.9728447 tt-1-buten-1-yl to 1-butyne plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.2193629 r23=1.4735279 r34=1.53802515 r15=1.06673017 r26=1.97633926 r37=1.09671062 r38=1.09807212 r49=1.09457299 r4a=1.09516159 r4b=1.09436543 a123=164.74395473 a234=113.33696686 a215=170.15968334 a326=95.19120653 a237=109.28698631 a238=107.8894727 a349=110.92349893 a34a=110.14128506 a34b=110.65809745 d1234=-108.10719686 d5123=178.60501159 d6234=68.6237998 d1237=129.23344449 d1238=13.68240288 d2349=59.38415536 d234a=179.39601573 d234b=-60.63833128 Rotational constants (GHZ): 23.0883192 4.2477445 4.0002267 cis-2-buten-2-yl to propyne plus methyl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.45832043 r23=1.22460723 r34=2.35631326 r15=1.09906047 r16=1.09698297 r17=1.09697959 r38=1.06889089 r49=1.08392752 r4a=1.0852248 r4b=1.08523698 a123=170.16267179 a234=114.65869227 a215=111.39593647 a216=111.29873853 a217=111.29723294 a238=155.15301845 a349=101.17664448 a34a=98.77369609 a34b=98.7858907 d1234=-0.05390305 d5123=0.14723822 d6123=120.15638785 d7123=-119.86229781 d1238=179.98724006 d2349=-0.3171815 d234a=119.7960707 d234b=-120.42964878 Rotational constants (GHZ): 16.8852144 3.4412361 2.9699823 trans-2-buten-2-yl to 2-butyne plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.46839576 r23=1.21928576 r34=1.45838734 r15=1.09647996 r16=1.09562753 r17=1.09563213 r28=2.00119024 r49=1.09680597 r4a=1.09816518 r4b=1.09681883 a123=165.90163404 a234=172.30273011 a215=110.47743011 a216=111.22425253 a217=111.23661093 a328=98.40744135 a349=111.48997365 a34a=110.68739074 a34b=111.48338383 d1234=-179.47563821 d5123=-0.16978903 d6123=119.95931725 d7123=-120.3104319 d8234=0.30045982 d2349=-119.05969338 d234a=0.72858397 d234b=120.50805116 Rotational constants (GHZ): 45.8543214 3.3469717 3.2456541 cis-2-buten-2-yl to 1,2-butadiene plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.51136306 r23=1.30730067 r34=1.31508478 r15=1.09314402 r16=1.09747862 r17=1.09747611 r28=1.09199626 r49=2.22300144 r4a=1.08824279 r4b=1.08824907 a123=124.85610687 a234=178.08457172 a215=111.26177041 a216=110.70885792 a217=110.71935289 a328=118.45004341 a349=104.10402791 a34a=121.55621627 a34b=121.54120173 d1234=-3.53267247 d5123=0.03315991 d6123=120.69725837 d7123=-120.64287561 d8234=176.50837396 d2349=3.48673874 d234a=96.81303739 d234b=-89.76581946 Rotational constants (GHZ): 24.3249953 4.0760448 3.6577886 trans-2-buten-2-yl to 1,2-butadiene plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,1,r17,2,a217,3,d7123,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.51065089 r23=1.30732062 r34=1.31471677 r15=1.09332094 r16=1.09751182 r17=1.09751982 r28=1.09227309 r49=2.23065449 r4a=1.08825721 r4b=1.08825231 a123=125.17890195 a234=178.50884452 a215=111.36262151 a216=110.74418012 a217=110.73585513 a328=118.13867073 a349=104.09670576 a34a=121.55741775 a34b=121.56191332 d1234=-179.61789802 d5123=0.09773232 d6123=120.77732491 d7123=-120.57253033 d8234=0.41525329 d2349=-0.59301877 d234a=92.67704459 d234b=-93.60630948 Rotational constants (GHZ): 29.5956740 3.8406062 3.5573340 cis-1-buten-2-yl to allene plus methyl C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.30558193 r23=1.33160002 r34=2.32624004 r15=1.09161353 r16=1.09017227 r37=1.0874376 r38=1.0874376 r49=1.08481061 r4a=1.08481061 r4b=1.08621055 a123=173.8049926 a234=111.1256112 a215=121.83768224 a216=122.05635821 a237=119.96742351 a238=119.96742351 a349=100.68931385 a34a=100.68931385 a34b=99.62928782 d1234=0. d5123=0. d6123=180. d1237=101.93063578 d1238=-101.93063578 d2349=60.07380626 d234a=-60.07380626 d234b=180. Rotational constants (GHZ): 16.9653221 3.6263919 3.1141488 cis-1-buten-2-yl to 1-butyne plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.21429196 r23=1.46235066 r34=1.54174464 r15=2.13361536 r16=1.06647156 r37=1.09850623 r38=1.09850623 r49=1.09410349 r4a=1.09410349 r4b=1.09513238 a123=174.72903464 a234=112.90857743 a215=105.09620903 a216=168.66779248 a237=109.21319515 a238=109.21319515 a349=110.81851757 a34a=110.81851757 a34b=110.08369641 d1234=0. d5123=0. d6123=180. d1237=122.18516652 d1238=-122.18516652 d2349=59.94677102 d234a=-59.94677102 d234b=180. Rotational constants (GHZ): 20.4909236 4.4527009 3.8316131 trans-1-buten-2-yl to 1-butyne plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.21398811 r23=1.4621326 r34=1.54039113 r16=1.06648892 r15=2.13698484 r37=1.09853262 r38=1.09920359 r49=1.09443777 r4a=1.09436495 r4b=1.09512048 a123=175.6745937 a234=113.17331177 a216=168.96640328 a215=104.21324488 a237=109.21920901 a238=108.82946173 a349=110.91757265 a34a=110.84281871 a34b=110.187076 d1234=111.5621172 d6123=-175.16453864 d5123=6.86640723 d1237=-125.92543334 d1238=-10.59696884 d2349=60.26087017 d234a=-59.76211617 d234b=-179.74592026 Rotational constants (GHZ): 23.3363774 4.0845196 3.8100324 trans-1-buten-2-yl to 1,2-butadiene plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,3,r37,2,a237,1,d1237,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.30518729 r23=1.32251883 r34=1.51543479 r15=1.08918454 r16=1.09011745 r37=1.09062864 r38=2.02432733 r49=1.09767475 r4a=1.09321309 r4b=1.09447765 a123=176.11213576 a234=124.01727683 a215=121.94237218 a216=121.45283873 a237=117.9208323 a238=99.4326171 a349=110.26786491 a34a=111.16638532 a34b=110.83096222 d1234=95.0856822 d5123=-177.36912629 d6123=2.78783518 d1237=-98.87601007 d1238=-10.73357148 d2349=100.85547047 d234a=-19.17798456 d234b=-139.99667182 Rotational constants (GHZ): 25.4418796 4.0382530 3.8287854 cis-1-methylallyl to 1,2-butadiene plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.32506725 r23=1.31366049 r34=1.51056583 r15=1.08861022 r16=1.08849424 r27=1.99496664 r38=1.08783511 r49=1.09328399 r4a=1.09765479 r4b=1.09766915 a123=166.246693 a234=123.51488352 a215=121.39752413 a216=121.45363505 a327=98.01313789 a238=119.55300977 a349=111.43973679 a34a=110.64422237 a34b=110.66300998 d1234=-3.22686992 d5123=-89.8985241 d6123=97.01095035 d7234=177.01250008 d1238=177.05089379 d2349=0.48168804 d234a=121.23124713 d234b=-120.25953914 Rotational constants (GHZ): 22.8408808 4.3413575 3.8310551 trans-1-methylallyl to 1,2-butadiene plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.32510882 r23=1.3132552 r34=1.50462918 r15=1.08855897 r16=1.08842153 r27=2.04016585 r38=1.09282136 r49=1.09309706 r4a=1.09762878 r4b=1.09767293 a123=165.76112595 a234=128.68177251 a215=121.40710869 a216=121.44713995 a327=101.01407314 a238=115.44418846 a349=111.21630269 a34a=110.60313938 a34b=110.6155214 d1234=-177.22241379 d5123=90.12159174 d6123=-96.72011914 d7234=3.11530253 d1238=2.8402468 d2349=0.08022265 d234a=120.95427175 d234b=-120.70542001 Rotational constants (GHZ): 32.1256041 3.9013072 3.6449677 cis-1-methylallyl to cis-1,3-butadiene plus H (MP2 structure) C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.30281784 r23=1.47678971 r34=1.33747527 r15=1.08514436 r16=1.08466089 r27=1.08965175 r38=1.08793274 r49=1.08455647 r4a=1.08425774 r4b=1.84301757 a123=123.83224827 a234=123.37267228 a215=121.52939868 a216=121.72627903 a327=116.34011591 a238=116.87939088 a349=120.48048377 a34a=121.0737841 a34b=107.18600006 d1234=49.26515523 d5123=1.3601513 d6123=-179.29009656 d7234=-131.29757099 d1238=-127.27943274 d2349=11.58532194 d234a=175.95872886 d234b=-86.20783486 Rotational constants (GHZ): 18.6064952 5.3538303 4.4848966 trans-1-methylallyl to trans-1,3-butadiene plus H (MP2 structure) C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31401176 r23=1.45837183 r34=1.33784163 r15=1.08578741 r16=1.08361112 r27=1.0889246 r38=1.08800572 r49=1.08529407 r4a=1.08333324 r4b=1.93456726 a123=123.87520933 a234=123.63213079 a215=121.65466533 a216=121.96029135 a327=116.18050429 a238=116.51311319 a349=121.12700422 a34a=121.43152601 a34b=107.15859122 d1234=178.63698403 d5123=-0.25514047 d6123=179.71349986 d7234=-1.51388574 d1238=0.96910605 d2349=7.37031397 d234a=174.5086665 d234b=-89.48365002 Rotational constants (GHZ): 32.8376096 4.1599617 3.8794959 cis-3-buten-1-yl to vinyl plus ethylene C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.3135549 r23=2.44948296 r34=1.34845593 r15=1.08977847 r16=1.09433957 r27=1.08563741 r38=1.08612681 r39=1.08613159 r4a=1.08688364 r4b=1.0868829 a123=118.37362758 a234=109.14560845 a215=121.65164517 a216=122.29984133 a327=108.0893277 a238=85.54890398 a239=85.55782781 a34a=121.69140033 a34b=121.69182863 d1234=-0.07380523 d5123=-0.00251043 d6123=179.99684189 d7234=179.92413083 d1238=121.53266008 d1239=-121.68509133 d234a=88.70705051 d234b=-88.71773275 Rotational constants (GHZ): 15.6526923 3.7144678 3.1298780 trans-3-buten-1-yl to vinyl plus ethylene C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.31477791 r23=2.42885809 r34=1.34995379 r15=1.09053189 r16=1.09510599 r27=1.08407124 r38=1.08585391 r39=1.08591834 r4a=1.086956 r4b=1.08688322 a123=117.53107552 a234=110.16690652 a215=122.36268308 a216=122.20319566 a327=109.0417511 a238=84.96232446 a239=85.57985945 a34a=121.7139453 a34b=121.70690256 d1234=168.3578022 d5123=-0.00770392 d6123=179.89101495 d7234=-11.49961438 d1238=46.94342327 d1239=-69.93866893 d234a=89.03761788 d234b=-88.08477695 Rotational constants (GHZ): 24.5521287 3.0173865 2.7970855 cis-3-buten-1-yl to cis-1,3-butadiene plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33792884 r23=1.4756563 r34=1.35319942 r15=1.08707815 r16=1.08614684 r27=1.08908405 r38=2.04097341 r39=1.08982847 r4a=1.08654564 r4b=1.08554828 a123=125.37429172 a234=125.35091977 a215=121.97758116 a216=121.33197617 a327=115.6716762 a238=94.7230041 a239=115.65560416 a34a=121.63160557 a34b=121.27928823 d1234=26.18165852 d5123=1.03991759 d6123=-179.62826123 d7234=-155.50158321 d1238=133.01516245 d1239=-144.49582392 d234a=8.94466437 d234b=-174.39221982 Rotational constants (GHZ): 17.3891096 5.4154616 4.3792466 trans-3-buten-1-yl to trans-1,3-butadiene plus H C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.33836773 r23=1.46645329 r34=1.3586423 r15=1.08786799 r16=1.08574182 r27=1.09002858 r38=1.95533531 r39=1.08937091 r4a=1.08710851 r4b=1.08519031 a123=124.30440552 a234=123.21939015 a215=121.63147342 a216=121.71320548 a327=116.03415097 a238=97.8115224 a239=116.26335593 a34a=121.35987973 a34b=121.58181974 d1234=-166.93190657 d5123=-1.53641912 d6123=178.6162354 d7234=11.83210489 d1238=85.67513184 d1239=-0.98407575 d234a=-9.03996315 d234b=174.32102136 Rotational constants (GHZ): 29.9779529 4.2375043 3.9413751 ******** Branched and Cyclic Radicals ******** 2-methyl-1-propenyl radical C C,1,r12 C,1,r13,2,a213 C,1,r14,2,a214,3,d3124,0 H,2,r25,1,a125,3,d3125,0 H,3,r36,1,a136,2,d2136,0 H,3,r37,1,a137,2,d2137,0 H,3,r38,1,a138,2,d2138,0 H,4,r49,1,a149,2,d2149,0 H,4,r4a,1,a14a,2,d214a,0 H,4,r4b,1,a14b,2,d214b,0 Variables: r12=1.31755461 r13=1.52071624 r14=1.51391318 r25=1.08381042 r36=1.0936827 r37=1.09852246 r38=1.09851738 r49=1.09290667 r4a=1.09854461 r4b=1.09853942 a213=121.79036702 a214=122.33416333 a125=136.44555506 a136=112.07270876 a137=110.54721273 a138=110.54609661 a149=111.56544023 a14a=110.71779527 a14b=110.71782709 d3124=179.99951044 d3125=-0.02265425 d2136=-0.00552339 d2137=120.83466809 d2138=-120.84551938 d2149=-0.0221174 d214a=120.8247287 d214b=-120.87042914 Rotational constants (GHZ): 9.8644248 8.3722151 4.7987506 2-methylallyl radical C C,1,r12 C,1,r13,2,a213 C,1,r14,2,a214,3,d3124,0 H,2,r25,1,a125,3,d3125,0 H,2,r26,1,a126,3,d3126,0 H,3,r37,1,a137,2,d2137,0 H,3,r38,1,a138,2,d2138,0 H,4,r49,1,a149,2,d2149,0 H,4,r4a,1,a14a,2,d214a,0 H,4,r4b,1,a14b,2,d214b,0 Variables: r12=1.39009334 r13=1.39009334 r14=1.51928666 r25=1.08615236 r26=1.0856482 r37=1.08615236 r38=1.0856482 r49=1.09482148 r4a=1.09482148 r4b=1.0973602 a213=121.42577411 a214=119.28344609 a125=121.11991638 a126=121.69052533 a137=121.11991638 a138=121.69052533 a149=111.46692459 a14a=111.46692459 a14b=110.84826042 d3124=179.00761305 d3125=-0.70532305 d3126=179.36984501 d2137=0.70532305 d2138=-179.36984501 d2149=30.07224658 d214a=150.89864068 d214b=-89.51455637 Rotational constants (GHZ): 9.9118631 8.7839839 4.7958966 cyclobutyl radical C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,2,r26,3,a326,4,d6234,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.50265878 r23=1.56454363 r34=1.56448881 r15=1.08620261 r26=1.10140652 r27=1.10140652 r38=1.0939192 r39=1.0939192 r4a=1.10147666 r4b=1.10147666 a123=87.79059332 a234=89.8058964 a215=132.69499583 a326=114.97513221 a327=114.97513221 a238=114.44170973 a239=114.44170973 a34a=114.97575127 a34b=114.97575127 d1234=0. d5123=180. d6234=117.75142428 d7234=-117.75142428 d1238=116.95864593 d1239=-116.95864593 d234a=117.76554594 d234b=-117.76554594 Rotational constants (GHZ): 11.9078448 10.8625166 6.3573385 cyclopropylmethyl radical C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,2,r28,3,a328,4,d8234,0 H,3,r39,2,a239,1,d1239,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.4957385 r23=1.53337506 r34=1.45754317 r15=1.0867175 r16=1.08703488 r27=1.08703816 r28=1.08675734 r39=1.08788407 r4a=1.08376111 r4b=1.08595135 a123=60.81069123 a234=120.97921484 a215=118.36697479 a216=118.77648391 a327=117.45136231 a328=116.91114806 a239=114.72671827 a34a=121.25715534 a34b=120.69132659 d1234=-109.58577365 d5123=106.68572038 d6123=-107.21576765 d7234=141.05082526 d8234=-0.48915366 d1239=104.90800982 d234a=-145.3719731 d234b=34.63853727 Rotational constants (GHZ): 16.5140757 6.5746624 5.8716066 1-methylcyclopropyl radical C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,2,r28,3,a328,4,d8234,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.53866103 r23=1.47100774 r34=1.48389563 r15=1.09068747 r16=1.09235066 r27=1.09239037 r28=1.09062226 r49=1.0965764 r4a=1.10524414 r4b=1.09656321 a123=58.46995204 a234=133.13177798 a215=117.1190112 a216=118.58201962 a327=119.252581 a328=119.69234082 a349=111.66803003 a34a=110.95671835 a34b=111.69091525 d1234=125.05155582 d5123=109.72483013 d6123=-108.66547036 d7234=17.6651478 d8234=-129.49888694 d2349=-165.02869932 d234a=-45.77386828 d234b=73.49991851 Rotational constants (GHZ): 17.6003812 6.2731579 5.2296577 2-methylcyclopropyl radical, conformer 1 C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.47218472 r23=1.47116661 r34=1.51774101 r15=1.09157928 r16=1.09064109 r27=1.08465768 r38=1.09283405 r49=1.09737895 r4a=1.09704446 r4b=1.09614428 a123=63.08150406 a234=121.56943766 a215=119.15999433 a216=119.46760627 a327=130.48041639 a238=116.48148844 a349=111.21551603 a34a=111.13585714 a34b=111.02816097 d1234=-110.12721753 d5123=108.12492924 d6123=-105.16721365 d7234=11.22530695 d1238=102.87371278 d2349=155.26815825 d234a=-84.63294454 d234b=35.20453207 Rotational constants (GHZ): 16.9823167 6.4367400 5.7244517 2-methylcyclopropyl radical, conformer 2 C C,1,r12 C,2,r23,1,a123 C,3,r34,2,a234,1,d1234,0 H,1,r15,2,a215,3,d5123,0 H,1,r16,2,a216,3,d6123,0 H,2,r27,3,a327,4,d7234,0 H,3,r38,2,a238,1,d1238,0 H,4,r49,3,a349,2,d2349,0 H,4,r4a,3,a34a,2,d234a,0 H,4,r4b,3,a34b,2,d234b,0 Variables: r12=1.47171234 r23=1.47213128 r34=1.52030475 r15=1.09141563 r16=1.09106845 r27=1.08401256 r38=1.09326094 r49=1.09673115 r4a=1.09682051 r4b=1.09555058 a123=62.97495212 a234=121.44812149 a215=118.9031687 a216=119.62521672 a327=132.20024347 a238=116.6331129 a349=111.14478336 a34a=110.90368578 a34b=110.8404633 d1234=-107.55738161 d5123=104.8827944 d6123=-108.70901957 d7234=129.49573269 d1238=105.99117109 d2349=153.48470748 d234a=-86.32281097 d234b=33.17377305 Rotational constants (GHZ): 17.2630629 6.4358854 5.6426490