7
anti-(E)-1 (CS); E = -113.3520117; E[CCSD(T)/CBS] = -113.2062096; ZPVE = 31.3441 kcal/mol
C 0.643152980 0.420953887 0.000000000
C -0.618030321 -0.382808113 0.000000000
N 1.754521126 -0.212004964 0.000000000
H 0.522107303 1.506396656 0.000000000
O -1.718589499 0.127028596 0.000000000
H -0.460927963 -1.474811532 0.000000000
H 2.537020949 0.443854884 0.000000000
7
anti-(Z)-1 (CS); E = -113.3520117; E[CCSD(T)/CBS] = -113.2062096; ZPVE = 31.2819 kcal/mol
C 0.647251304 0.426755125 0.000000000
C -0.617870891 -0.376661053 0.000000000
N 1.813865317 -0.097121340 0.000000000
H 0.537108896 1.509060407 0.000000000
O -1.723598357 0.115864020 0.000000000
H -0.461129648 -1.475014069 0.000000000
H 1.726469927 -1.119915984 0.000000000
2
CO (C**V); E = -113.3520117; E[CCSD(T)/CBS] = -113.2062096; ZPVE = 3.1606 kcal/mol
O 0.000000 0.000000 0.481550
C 0.000000 0.000000 -0.644112
4
Formaldehyde (C2V); E = -114.5451808; E[CCSD(T)/CBS] = -114.3893454; ZPVE = 16.6441 kcal/mol
C 0.000000 0.000000 -0.532613
O -0.000000 -0.000000 0.667946
H 0.000000 0.937989 -1.117589
H -0.000000 -0.937989 -1.117589
5
Formaldimine (CS); E = -94.6666902; E[CCSD(T)/CBS] = -94.51793589;  ZPVE = 25.0087 kcal/mol
C -0.627554 0.018803 -0.000000
N 0.633202 -0.081726 0.000000
H -1.175912 0.964554 -0.000000
H -1.227741 -0.889462 -0.000000
H 1.077903 0.836548 0.000000
3
HCN (C**V); E = -93.4567975; E[CCSD(T)/CBS] = -93.31621021; ZPVE = 10.2024 kcal/mol
C 0.000000 0.000000 -0.500205
N 0.000000 0.000000 0.646143
H 0.000000 0.000000 -1.565534
3
HNC (C**V); E = -93.4340085; E[CCSD(T)/CBS] = -93.29260389; ZPVE = 9.6178 kcal/mol
N -1.190027 -0.002043 -2.991815
C -0.026267 0.042098 -2.991815
H -2.186035 -0.039822 -2.991815
7
syn-(E)-1 (CS); E = -208.0158675; E[CCSD(T)/CBS] = -207.7243602; ZPVE = 31.0036 kcal/mol
C 0.001210 0.876597 0.000000
C -0.835244 -0.382517 0.000000
O -0.388975 -1.497524 0.000000
H -1.928597 -0.202179 0.000000
N 1.265036 0.817438 0.000000
H -0.572269 1.809712 0.000000
H 1.680395 1.748800 0.000000
7
syn-(Z)-1 (CS); E = -208.0218027; E[CCSD(T)/CBS] = -207.7180295; ZPVE = 31.3877 kcal/mol
C -0.857841 -0.329804 -0.000000
C 0.001374 0.914594 0.000000
O 1.205202 0.866794 0.000000
H -0.534733 1.881187 0.000000
N -0.384305 -1.502618 -0.000000
H -1.937924 -0.185112 -0.000000
H 0.640523 -1.459190 -0.000000
7
TS1 (CS); E = -207.9817479; E[CCSD(T)/CBS] = -207.5955306; ZPVE = 26.6572 kcal/mol; vi = -1046.6 cm-1
C -1.243495116 -0.702353834 0.000000000
C 0.812476853 0.181096571 0.000000000
O 1.974805870 -0.029429847 0.000000000
H 0.261632546 1.184737984 0.000000000
N -1.681634789  0.456312312 0.000000000
H -0.399608368 -1.378888104 0.000000000
H -2.706340739 0.527582678 0.000000000
7
TS2 (C1); E = -207.8945960; E[CCSD(T)/CBS] = -207.5897280; ZPVE = 26.8651 kcal/mol; vi = -1437.0 cm-1
C -0.856820 0.590723 0.085949
C 0.545896 -0.173722 0.370582
O 1.527672 0.078605 -0.333804
H 0.508665 -0.292621 1.458886
N -1.376110 -0.457387 -0.267544
H -1.148498 1.631318 0.070477
H -0.047927 -1.268892 0.189298
7
TS3 (C1); E = -207.9308031; E[CCSD(T)/CBS] = -207.6283138; ZPVE = 29.5009 kcal/mol; vi = -535.2 cm-1
C 0.742768 0.684654 0.704536
C -0.370866 -0.420272 -0.080937
O -1.115727 -0.037663 -0.955809
H -0.518309 -1.241778 0.612351
N 1.174727 -0.153436 -0.168378
H 1.180455 1.680812 0.821298
H 1.833938 0.016438 -0.932196
7
TS4 (CS); E = -207.9821498; E[CCSD(T)/CBS] = -207.6814287; ZPVE = 29.4943 kcal/mol; vi = -1156.3 cm-1
C -0.001232 0.742189 0.000000
C -0.071633 -0.773085 0.000000
O -1.113636 -1.375769 0.000000
H 0.914556 -1.277390 0.000000
N 1.072691 1.352798 0.000000
H -0.992258 1.225877 0.000000
H 1.946103 1.818578 0.000000
7
TS5 (C1); E = -208.0133370; E[CCSD(T)/CBS] = -207.7155662; ZPVE = 30.7749 kcal/mol; vi = -205.7 cm-1
C 0.681653 0.457003 -0.177829
C -0.718143 0.248658 0.351147
O -1.568569 -0.340171 -0.264352
H -0.921176 0.657815 1.361574
N 1.643129 -0.346734 -0.002870
H 0.857312 1.372925 -0.745902
H 1.363445 -1.165340 0.542462
7
TS6 (C1); E = -208.0134149; E[CCSD(T)/CBS] = -207.7158664; ZPVE = 30.7102 kcal/mol; vi = -177.4 cm-1
C 0.676005 0.391160 -0.237552
C -0.748455 0.337257 0.263463
O -1.568936 -0.424802 -0.172349
H -1.005427 1.070640 1.054100
N 1.529108 -0.433485 0.195196
H 0.885810 1.187938 -0.961580
H 2.444964 -0.282864 -0.226156
7
TS7 (CS); E = -207.9757352; E[CCSD(T)/CBS] = -207.6752362; ZPVE = 29.3130 kcal/mol; vi = -1145.3 cm-1
C 0.002234 0.900638 0.000000
C -0.853882 -0.373924 0.000000
O -0.403875 -1.486322 0.000000
H -1.949433 -0.191283 0.000000
N 1.231815 0.892037 0.000000
H -0.606688 1.826000 0.000000
H 2.221389 0.898307 0.000000
