7
gauche-4; E = -206.8357560; ZPVE = 31.2337 kcal/mol; CCSD(T)/cc-pVTZ optimized geometry
H -0.979898 1.347673 0.740226
C -0.647047 0.458421 0.186604
N 0.714072 0.544867 -0.200901
O -1.387496 -0.449635 -0.108289
C 1.446728 -0.458594 0.093635
H 2.488074 -0.459340 -0.214437
H 1.069165 -1.320809 0.647457
7
s-trans-4; E = -207.6273480; ZPVE = 30.9768 kcal/mol; CCSD(T)/cc-pVTZ optimized geometry
H 1.736111 1.262062 0.000000
C 1.706959 0.165766 0.000000
H 2.653596 -0.364957 0.000000
N 0.614884 -0.500490 0.000000
C -0.545542 0.342586 0.000000
H -0.326220 1.430551 0.000000
O -1.665689 -0.089884 0.000000
7
gauche-4; E = -208.0334955; ZPVE = 31.1055 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -207.7279547
C 1.391413 -0.396690 0.082734
N 0.588567 0.507771 -0.279644
C -0.776556 0.430411 0.016735
O -1.522999 -0.412997 -0.409650
H -1.120560 1.282800 0.623666
H 2.434778 -0.328377 -0.210789
H 1.085478 -1.254371 0.684744
7
s-trans-4; E = -208.0298829; ZPVE = 30.8450 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -207.7252312
C -1.710187 0.100477 -0.000000
N -0.598488 -0.511198 -0.000000
C 0.542766 0.344065 0.000000
O 1.664843 -0.067598 0.000000
H 0.311729 1.430343 0.000000
H -2.633460 -0.469767 -0.000000
H -1.790372 1.193937 -0.000000
5
1; E = -94.6695963; ZPVE = 25.0119 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -94.5181135
C 0.630002 -0.015843 -0.000000
N -0.631305 0.077165 0.000000
H -1.070275 -0.843827 0.000000
H 1.224715 0.895928 -0.000000
H 1.183788 -0.958366 -0.000000
18
5; E = -402.2561211; ZPVE = 94.7168 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -401.6056904
C -2.020319 0.336826 -1.156488
C -1.853323 -0.788042 -0.457892
C -1.021429 -0.417184 0.765905
C -1.318222 1.456351 -0.405214
C -1.550168 0.995829 1.057048
H -0.946927 1.530183 1.789218
H -2.598748 1.005962 1.339306
H -2.461277 0.437412 -2.136361
H -2.118886 -1.793112 -0.746849
C 0.209713 1.172232 -0.534487
H -1.599931 2.471392 -0.663749
N 0.332598 -0.062930 0.252537
H 0.806930 1.970378 -0.094721
H 0.539916 1.012888 -1.558881
H -0.967413 -1.129854 1.580872
C 1.355668 -0.931364 0.106923
O 2.369513 -0.714837 -0.532801
H 1.194651 -1.871899 0.660832
18
5-02; E = -402.2552303; ZPVE = 94.7280 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -401.6048532
C -2.018264 0.328634 -1.154954
C -1.856192 -0.788591 -0.442712
C -1.028783 -0.407785 0.780461
C -1.310906 1.454287 -0.416476
C -1.545544 1.013566 1.049956
H -0.941410 1.554387 1.777076
H -2.594358 1.035148 1.330490
H -2.461699 0.421714 -2.134602
H -2.126662 -1.796250 -0.715177
C 0.217594 1.162991 -0.535135
H -1.582864 2.468382 -0.689849
N 0.326883 -0.074226 0.255429
H 0.803910 1.968149 -0.091479
H 0.534482 1.014978 -1.566536
H -0.967012 -1.116367 1.594851
C 1.314255 -0.988866 0.143415
O 1.287546 -2.110905 0.617690
H 2.186810 -0.605695 -0.412629
18
5-TS-5-02-rotation-2; E = -402.2246204; ZPVE = 93.8091 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -401.5769489; vi = -207.9 cm–1
C -0.574456 2.162594 -0.311348
C -0.234276 1.265152 -1.240616
C -0.431800 -0.108809 -0.613084
C -0.995613 1.396889 0.927413
C -1.651507 0.155109 0.279411
H -1.847719 -0.659077 0.973507
H -2.541366 0.404117 -0.291975
H -0.462653 3.234960 -0.364977
H 0.204826 1.459367 -2.206999
C 0.309006 0.745353 1.480594
H -1.566840 1.941804 1.671821
N 0.599875 -0.322936 0.479984
H 0.162521 0.293466 2.460299
H 1.119681 1.474823 1.555057
H -0.459486 -0.967385 -1.274162
C 1.947524 -0.287141 0.020597
O 2.732710 -1.174949 0.194712
H 2.245864 0.636651 -0.514075
18
5-TS-5-02-rotation; E = -402.2231867; ZPVE = 93.9013 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -401.5755921; vi = -279.4 cm–1
C -0.611293 2.178826 -0.303816
C -0.241411 1.293726 -1.232648
C -0.419196 -0.083972 -0.617295
C -1.015577 1.398769 0.929042
C -1.644287 0.146233 0.276858
H -1.822312 -0.676816 0.965794
H -2.540177 0.379920 -0.291363
H -0.503405 3.251852 -0.345205
H 0.228064 1.496131 -2.181406
C 0.308408 0.777840 1.484319
H -1.597466 1.924973 1.679063
N 0.612011 -0.288040 0.483529
H 0.160343 0.329405 2.466320
H 1.101782 1.522112 1.543686
H -0.427625 -0.938477 -1.285122
C 1.964248 -0.333645 0.028711
O 2.540442 0.531854 -0.574260
H 2.469689 -1.281708 0.273616
13
6; E = -286.7058463; ZPVE = 69.7386 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -286.2613248
C -0.334640 1.308647 0.254580
C 1.000427 0.881761 -0.327622
C 1.315150 -0.529995 0.162608
N 0.178505 -1.440131 0.032703
C -0.976988 -0.948591 -0.088738
O -1.364823 0.353888 -0.069705
H -0.682830 2.258239 -0.143063
H -0.278607 1.384278 1.342906
H 1.778192 1.588163 -0.035082
H 0.937540 0.891302 -1.417072
H 1.622335 -0.513651 1.211723
H 2.147613 -0.958955 -0.394920
H -1.840456 -1.587877 -0.235197
4
7; E = -114.5470160; ZPVE = 16.6448 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -114.3896004
C -0.000000 -0.000000 0.607521
O 0.000000 0.000000 -0.593091
H -0.938018 -0.000000 1.192298
H 0.938018 0.000000 1.192298
11
8; E = -194.1791262; ZPVE = 57.9609 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -193.8243593
C -0.000000 0.733156 -0.969996
C 0.000000 -0.733156 -0.969996
C 0.000000 -1.177265 0.298879
C -0.000000 1.177265 0.298879
C 0.000000 0.000000 1.232105
H 0.874870 0.000000 1.891006
H -0.874870 0.000000 1.891006
H -0.000000 2.205370 0.623962
H -0.000000 1.344978 -1.859315
H 0.000000 -2.205370 0.623962
H 0.000000 -1.344978 -1.859315
6
C2H4; E = -78.6235352; ZPVE = 31.9737 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -78.4758543
C -1.277840 -3.615326 -7.531584
C -0.440657 -2.603024 -7.708676
H -2.332300 -3.525348 -7.755660
H -0.940024 -4.571854 -7.155913
H -0.778473 -1.646496 -8.084347
H 0.613804 -2.693002 -7.484600
2
CO; E = -113.3527394; ZPVE = 3.1606 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -113.2074507
C 0.000000 0.000000 -0.644022
O 0.000000 0.000000 0.481639
3
HCN; E = -93.4582534; ZPVE = 10.2027 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -93.3171733
C 0.000000 0.000000 0.558487
N 0.000000 0.000000 -0.587844
H 0.000000 0.000000 1.623778
13
TS1; E = -286.6330089; ZPVE = 66.0188 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -286.1764144; vi = -506.6 cm–1
C 0.119016 1.657779 0.159052
C 1.277728 1.095419 -0.336541
C 1.120882 -0.864647 0.122180
N 0.024869 -1.377715 -0.445019
C -1.130857 -0.885729 0.015982
O -1.225856 0.082696 0.804899
H -0.698759 1.928870 -0.487108
H 0.072886 2.040808 1.165528
H 2.192374 1.231006 0.223973
H 1.393100 0.992795 -1.405968
H 1.128813 -0.682501 1.194685
H 2.066187 -1.163382 -0.314264
H -2.037472 -1.322002 -0.413215
13
TS2; E = -286.5814231; ZPVE = 64.0102 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -286.1244332; vi = -669.6 cm–1
C -0.434243 1.367447 0.196226
C 1.389933 0.843901 -0.320265
C 1.619874 -0.475926 0.042390
N -0.143248 -1.583064 0.541706
C -1.151928 -1.202492 0.074702
O -1.353894 0.668259 -0.342492
H -0.287397 2.366446 -0.215450
H -0.285404 1.282740 1.279325
H 1.854698 1.604268 0.294021
H 1.335189 1.070570 -1.376470
H 2.028658 -0.716979 1.009990
H 1.701567 -1.251258 -0.700242
H -2.151789 -1.395000 -0.251562
7
TS3; E = -208.0294922; ZPVE = 30.6664 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -207.7266469; vi = -108.3 cm–1
C 1.455742 -0.315406 0.101628
N 0.603906 0.481034 -0.392924
C -0.714590 0.393415 0.122508
O -1.688374 0.550414 -0.555544
H -0.775605 0.191267 1.210320
H 2.478968 -0.290168 -0.260299
H 1.216512 -1.047757 0.879814
7
TS4; E = --207.9171191; ZPVE = 26.9017 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -207.6103934; vi = -1318.4 cm–1
C 1.198468 -0.130198 0.134830
N 0.506319 0.602552 -0.535439
C -0.745463 -0.366049 0.616844
O -1.411667 -1.210363 0.142997
H -0.852466 0.528106 1.205073
H 2.189351 -0.576043 0.145248
H 0.539317 -0.695747 1.179944
7
TS5; E = -207.9219310; ZPVE = 27.5300 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -207.6153310; vi = -1504.6 cm–1
C 0.682701 1.548686 0.017888
N 0.249255 0.965645 -0.997552
C 0.018559 -0.989278 -0.250874
O 0.317342 -1.111379 0.853872
H -0.189952 -0.611163 -1.251997
H 0.924057 2.618207 0.002869
H 0.853983 1.043565 0.991710
18
TS6; E = -402.1956562; ZPVE = 91.1674 kcal/mol; E[DLPNO-CCSD(T)/CBS] = -401.5310589; vi = -442.6 cm–1
C -1.318762 0.030741 -1.098935
C -0.825527 -1.149862 -0.535112
C -0.553905 -0.916794 0.809730
C -1.312745 1.048520 -0.133686
C -1.243541 0.346935 1.210974
H -0.762850 0.891222 2.016240
H -2.267926 0.101804 1.516619
H -1.535937 0.175460 -2.146712
H -0.558802 -2.042631 -1.075928
C 0.728502 1.474700 -0.082395
H -1.799612 2.002615 -0.272250
N 1.244932 0.368968 0.451906
H 0.569262 2.321628 0.574438
H 0.925977 1.735046 -1.120588
H -0.139169 -1.631979 1.498856
C 2.102044 -0.418139 -0.291938
O 2.341338 -1.586752 -0.079963
H 2.639868 0.129390 -1.092176
7
TS-s-cis-4; E = -208.0292399; ZPVE = 30.9705 kcal/mol; E[DLPNO-CCSD(T)/CBS] = –207.7270845; vi = -238.0 cm–1
C -0.309735 1.252207 -1.162453
N -0.223798 0.713658 -0.014643
C 0.003152 -0.708596 -0.014438
O 0.115075 -1.409994 -0.983434
H 0.066480 -1.105461 1.006561
H -0.480530 2.322549 -1.223409
H -0.218963 0.683353 -2.089500