12
1,2-Diazidoethane (C1); E = -407.1168813; E[CCSD(T)/CBS] = -406.5386334; ZPVE = 51.8784 kcal/mol
C -0.760171 1.472469 -0.037806
C 0.764197 1.471377 0.038106
N -1.342831 0.344265 0.713720
H -1.082960 1.461869 -1.079749
H -1.131188 2.385011 0.428865
N 1.345531 0.342633 -0.713600
H 1.086963 1.460194 1.080057
H 1.136511 2.383442 -0.428421
N 1.766019 -0.604115 -0.049041
N 2.198978 -1.523156 0.446389
N -1.767740 -0.600272 0.048863
N -2.204582 -1.517386 -0.446737
10
1-azido-2-iminoethane (C1); E = -297.6294175; E[CCSD(T)/CBS] = -297.1959091; ZPVE = 45.5865 kcal/mol
C 1.469090 0.036104 0.374293
C 0.495619 0.911341 -0.370980
N 2.151121 -0.836378 -0.238379
H 2.767671 -1.342297 0.396395
H 1.525460 0.209520 1.453410
N -0.846958 0.895697 0.256560
H 0.459361 0.608338 -1.417725
H 0.818587 1.950219 -0.317110
N -1.524561 -0.112798 0.046037
N -2.245751 -0.973479 -0.079131
10
1-azido-2-nitrenoethane (C1); E = -297.5390178; E[CCSD(T)/CBS] = -297.0996438; ZPVE = 43.9042 kcal/mol
C 0.667641 -0.931359 0.360256
C 1.708061 0.071415 -0.200868
N -0.601156 -0.915604 -0.379857
H 0.509550 -0.743717 1.423774
H 1.064779 -1.936767 0.244289
N 1.376714 1.413871 0.068840
H 1.804093 -0.080589 -1.285414
H 2.685740 -0.158485 0.251866
N -1.416723 -0.048224 -0.059387
N -2.253522 0.682780 0.143229
8
1,2-dinitrenoethane (C2); E = -187.9593763; E[CCSD(T)/CBS] = -187.6603838; ZPVE = 35.9961 kcal/mol
C -0.614572 0.471811 0.525056
C 0.614572 -0.471811 0.525056
N -1.476635 0.236110 -0.575951
H -0.277527 1.517731 0.502870
H -1.172894 0.328123 1.462339
N 1.476635 -0.236110 -0.575951
H 0.277527 -1.517731 0.502870
H 1.172894 -0.328123 1.462339
8
anti-(E,E)-2 (C2h); E = -188.1473095; E[CCSD(T)/CBS] = -187.8590140; ZPVE = 39.4993 kcal/mol
C -0.629396 0.384575 -0.000000
C 0.629396 -0.384575 0.000000
N -1.741581 -0.229892 -0.000000
H -2.526563 0.419742 -0.000000
H -0.512262 1.470825 -0.000000
N 1.741581 0.229892 0.000000
H 2.526563 -0.419742 0.000000
H 0.512262 -1.470825 0.000000
8
anti-(E,Z)-2 (Cs); E = -188.1447293; E[CCSD(T)/CBS] = -187.8566306; ZPVE = 39.4298 kcal/mol
C -0.624070 0.398855 -0.000000
C 0.622421 -0.397356 0.000000
N -1.752570 -0.181938 -0.000000
H -2.521721 0.486503 -0.000000
H -0.492150 1.487278 0.000000
N 1.799765 0.079216 0.000000
H 1.784371 1.102233 0.000000
H 0.486780 -1.477508 -0.000000
8
anti-(Z,Z)-2 (C2h); E = -188.1433067; E[CCSD(T)/CBS] = -187.8553666; ZPVE = 39.4247 kcal/mol
C 0.605861 -0.426931 -0.000000
C -0.605861 0.426931 0.000000
N 1.806279 -0.015942 -0.000000
H 1.847424 1.006042 -0.000000
H 0.428661 -1.504606 -0.000000
N -1.806279 0.015942 0.000000
H -1.847424 -1.006042 0.000000
H -0.428661 1.504606 0.000000
5
formaldimine (Cs); E = -94.6666901; E[CCSD(T)/CBS] = -94.5186794; ZPVE = 25.0090 kcal/mol
C -0.634525 0.016889 -0.000000
N 0.627052 -0.072093 0.000000
H 1.063266 0.850243 0.000000
H -1.226597 -0.896700 -0.000000
H -1.191789 0.957429 -0.000000
3
HCN (C**v); E = -93.4567974; E[CCSD(T)/CBS] = -93.3171737; ZPVE = 10.2027 kcal/mol
C 0.000000 0.000000 0.559998
N 0.000000 0.000000 -0.586328
H 0.000000 0.000000 1.625371
3
HNC (C**v); E = -93.4340085; E[CCSD(T)/CBS] = -93.2936430; ZPVE = 9.6180 kcal/mol
C 0.000000 0.000000 -0.663836
N 0.000000 0.000000 0.500729
H 0.000000 0.000000 1.497444
2
N2 (D**h); E = -109.5634807; E[CCSD(T)/CBS] = -109.4228550; ZPVE = 3.4809 kcal/mol
N 0.000000 0.000000 0.024244
N 0.000000 0.000000 1.115756
8
syn-(E,E)-2 (C2); E = -188.1357354; E[CCSD(T)/CBS] = -187.8479135; ZPVE = 39.1949 kcal/mol
C 0.092260 0.739038 0.482900
C -0.092260 -0.739038 0.482900
N -0.112057 1.445679 -0.548759
H 0.063441 2.431337 -0.356801
H 0.388496 1.157602 1.451393
N 0.112057 -1.445679 -0.548759
H -0.063441 -2.431337 -0.356801
H -0.388496 -1.157602 1.451393
8
syn-(Z,E)-2 (C2); E = -188.1390595; E[CCSD(T)/CBS] = -187.8550311; ZPVE = 39.3117 kcal/mol
C 0.073105 0.746019 0.520699
C -0.073105 -0.746019 0.520699
N -0.042044 1.524856 -0.472252
H -0.270572 1.013634 -1.329505
H 0.287495 1.193596 1.491657
N 0.042044 -1.524856 -0.472252
H 0.270572 -1.013634 -1.329505
H -0.287495 -1.193596 1.491657
8
syn-(Z,Z)-2 (CS); E = -188.1421810; E[CCSD(T)/CBS] = -187.8519136; ZPVE = 39.4465 kcal/mol
C -0.752280 0.545276 0.000000
C 0.744048 0.557406 0.000000
N -1.475102 -0.494425 0.000000
H -0.878213 -1.327335 0.000000
H -1.239410 1.520213 0.000000
N 1.394722 -0.530426 0.000000
H 2.400101 -0.373771 0.000000
H 1.216026 1.544228 0.000000
12
TS1 (C1); E = -407.0481371; E[CCSD(T)/CBS] = -406.4721403; ZPVE = 47.6360 kcal/mol; vi = 285.6 cm-1
C 1.368462 1.081165 0.159438
C 0.031377 1.787287 -0.148984
N 1.463292 -0.174360 -0.609624
H 1.451754 0.902269 1.231573
H 2.199966 1.704023 -0.170531
N -1.112409 1.466876 0.529006
H -0.042478 2.059044 -1.215169
H 0.006250 2.765655 0.417567
N -1.815913 -0.279396 -0.191697
N -2.609765 -1.031367 -0.226746
N 1.264973 -1.219651 0.008133
N 1.126461 -2.246528 0.461547
10
TS2 (C1); E = -297.5636495; E[CCSD(T)/CBS] = -297.1318238; ZPVE = 41.4720 kcal/mol; vi = 297.9 cm-1
C 1.556404 -0.131542 0.409384
C 0.690560 0.904363 -0.277200
N 2.276684 -0.907637 -0.281842
H 2.768882 -1.586077 0.297845
H 1.454468 -0.172136 1.498353
N -0.548203 1.193478 0.245655
H 0.837242 0.885525 -1.367951
H 1.017200 1.929237 0.067286
N -1.748663 -0.349523 -0.105511
N -2.741448 -0.806138 -0.047151
8
TS3 (Cs); E = -188.1026554; E[CCSD(T)/CBS] = -187.8117714; ZPVE = 37.6147 kcal/mol; vi = 1169.4 cm-1
C 0.631584 0.412049 -0.000000
C -0.625868 -0.396725 0.000000
N 1.754767 -0.177727 0.000000
H 2.529040 0.484345 0.000000
H 0.490203 1.496815 -0.000000
N -1.759262 0.100915 -0.000000
H -2.655421 0.518085 -0.000000
H -0.436002 -1.482367 0.000000
8
TS4 (Cs); E = -188.1017906; E[CCSD(T)/CBS] = -187.8110883; ZPVE = 37.5492 kcal/mol; vi = 1153.2 cm-1
C -0.636935 -0.415545 0.000000
C 0.627527 0.390024 -0.000000
N -1.805154 0.077390 -0.000000
H -1.766193 1.100968 -0.000000
H -0.511284 -1.497690 0.000000
N 1.764382 -0.091357 0.000000
H 2.668061 -0.493144 0.000000
H 0.435587 1.482439 -0.000000
8
TS5 (C1); E = -188.0196920; E[CCSD(T)/CBS] = -187.7232422; ZPVE = 34.9538 kcal/mol; vi = 867.6 cm-1
C 0.691882 0.161255 -0.157123
C -0.730800 0.464223 0.006404
N 1.819082 -0.201439 0.126991
H 2.440337 -0.421179 -0.651661
H -0.098506 0.546974 1.071383
N -1.759779 -0.374719 -0.029230
H -1.471611 -1.341681 0.098862
H -0.926951 1.512536 -0.220889
8
TS6 (C1); E = -188.0072317; E[CCSD(T)/CBS] = -187.7254642; ZPVE = 34.8992 kcal/mol; vi = 1195.6 cm-1
C 0.493276 0.159888 0.398694
C -0.833278 -0.562932 0.066429
N 1.563460 -0.162038 -0.310697
H 2.180699 0.641432 -0.412037
H 0.467452 0.337999 1.477811
N -1.492285 0.423826 -0.265032
H -0.053015 1.232775 0.121604
H -1.062248 -1.623279 0.084374
8
TS7 (CS); E = -188.0997802; E[CCSD(T)/CBS] = -187.8101443; ZPVE = 37.5866 kcal/mol; vi = -1141.8 cm–1
C -0.775143 0.535149 0.000000
C 0.741306 0.563602 0.000000
N -1.479454 -0.514964 0.000000
H -0.857888 -1.332611 0.000000
H -1.273031 1.505762 0.000000
N 1.449758 -0.448146 0.000000
H 1.993330 -1.274434 0.000000
H 1.167427 1.582519 0.000000
8
TS8 (CS); E = -188.0946903; E[CCSD(T)/CBS] = -187.8042291; ZPVE = 37.3550 kcal/mol; vi = -1156.9 cm–1
C -0.749287 0.543923 0.000000
C 0.763627 0.528163 0.000000
N -1.465675 -0.457696 0.000000
H -2.058866 -1.248228 0.000000
H -1.157867 1.573057 0.000000
N 1.426175 -0.550637 0.000000
H 2.428238 -0.366961 0.000000
H 1.225749 1.522425 0.000000
8
TS9 (C1); E = -188.1340298; E[CCSD(T)/CBS] = -187.8465179; ZPVE = 38.8989 kcal/mol; vi = -171.1 cm–1
C 0.704493 0.370966 -0.251360
C -0.704492 0.370965 0.251363
N 1.560556 -0.434861 0.214232
H 2.469940 -0.302129 -0.226251
H 0.928088 1.125224 -1.014427
N -1.560555 -0.434860 -0.214233
H -2.469939 -0.302130 0.226251
H -0.928087 1.125219 1.014435
8
TS10 (C1); E = -188.1344532; E[CCSD(T)/CBS] = -187.8468930; ZPVE = 38.9730 kcal/mol; vi = -196.8 cm–1
C -0.674950 0.253156 0.365635
C 0.710277 0.444485 -0.172140
N -1.571458 -0.300039 -0.336345
H -2.450463 -0.372939 0.174280
H -0.839951 0.617670 1.386211
N 1.678036 -0.354902 -0.008125
H 1.395964 -1.176414 0.530553
H 0.889820 1.361182 -0.736172
8
TS11 (C1); E = -188.1345685; E[CCSD(T)/CBS] = -187.8470442; ZPVE = 39.0442 kcal/mol; vi = -180.1 cm–1
C 0.687340 0.377296 -0.298609
C -0.687340 0.377296 0.298610
N 1.659670 -0.337971 0.088349
H 1.400666 -0.919018 0.888533
H 0.852106 1.048779 -1.143725
N -1.659670 -0.337970 -0.088349
H -1.400666 -0.919014 -0.888535
H -0.852105 1.048777 1.143728
12
1,2-Diazidoethane_#01 (C1); E = -407.1161135; ZPVE = 51.9469 kcal/mol
C -0.547979 1.365347 0.364342
C 0.623396 1.217624 -0.607213
N -1.099067 0.065985 0.801237
H -1.324288 1.983097 -0.095379
H -0.207136 1.859894 1.270154
N 1.807759 0.604073 0.016717
H 0.936971 2.211605 -0.922618
H 0.317861 0.664309 -1.499026
N 1.867130 -0.626208 0.002339
N 2.056772 -1.739598 0.038370
N -1.934517 -0.446252 0.056690
N -2.715240 -1.008461 -0.537911
12
1,2-Diazidoethane_#02 (CI); E = -407.1161446; ZPVE = 51.9430 kcal/mol
C 0.354787 -0.435910 0.521523
C -0.354787 0.435910 -0.521523
N 1.683019 -0.866606 0.042408
H -0.209436 -1.350348 0.690393
H 0.427493 0.098717 1.470108
N -1.683019 0.866606 -0.042408
H -0.427493 -0.098717 -1.470108
H 0.209436 1.350348 -0.690393
N -2.612974 0.084291 -0.239160
N -3.546071 -0.540981 -0.370487
N 2.612974 -0.084291 0.239160
N 3.546071 0.540981 0.370487
12
1,2-Diazidoethane_#03 (C2); E = -407.1160653; ZPVE = 51.9443 kcal/mol
C -0.340830 0.686800 -0.697837
C 0.340830 -0.686800 -0.697837
N -1.808726 0.554724 -0.780839
H -0.036586 1.240964 -1.581628
H -0.049109 1.263995 0.182625
N 1.808726 -0.554724 -0.780839
H 0.036586 -1.240964 -1.581628
H 0.049109 -1.263995 0.182625
N 2.403368 -0.394012 0.285038
N 3.060853 -0.253938 1.194506
N -2.403368 0.394012 0.285038
N -3.060853 0.253938 1.194506
12
1,2-Diazidoethane_#04 (C2); E = -407.1148491; ZPVE = 51.9240 kcal/mol
C 0.409618 0.646024 0.939406
C -0.409618 -0.646024 0.939406
N 1.296036 0.803484 -0.228609
H 0.985744 0.693539 1.868557
H -0.246721 1.512946 0.916344
N -1.296036 -0.803484 -0.228609
H -0.985744 -0.693539 1.868557
H 0.246721 -1.512946 0.916344
N -2.242347 -0.020815 -0.301259
N -3.147236 0.635134 -0.475594
N 2.242347 0.020815 -0.301259
N 3.147236 -0.635134 -0.475594
12
1,2-Diazidoethane_#05 (C2); E = -407.1168816; ZPVE = 51.8777 kcal/mol
C 0.756004 -0.104029 1.532134
C -0.756004 0.104029 1.532134
N 1.401100 0.594182 0.403660
H 0.987040 -1.170079 1.521242
H 1.166802 0.328516 2.444438
N -1.401100 -0.594182 0.403660
H -0.987040 1.170079 1.521242
H -1.166802 -0.328516 2.444438
N -1.764453 0.104736 -0.541984
N -2.154660 0.636161 -1.460063
N 1.764453 -0.104736 -0.541984
N 2.154660 -0.636161 -1.460063
12
1,2-Diazidoethane_#06 (C1); E = -407.1173102; ZPVE = 51.8905 kcal/mol
C -0.946570 -1.361897 -0.224208
C 0.541689 -1.266497 0.073025
N -1.746239 -0.424190 0.585040
H -1.291905 -2.358099 0.044642
H -1.125572 -1.213095 -1.290742
N 1.044708 0.024376 -0.440493
H 1.057848 -2.092778 -0.425058
H 0.710656 -1.346745 1.148823
N 2.156836 0.368130 -0.044967
N 3.166382 0.781987 0.250952
N -1.962091 0.685127 0.094777
N -2.249644 1.723841 -0.243493
12
1,2-Diazidoethane_#07 (C1); E = -407.1164270; ZPVE = 51.8227 kcal/mol
C 0.661499 0.909546 -0.243025
C -0.464187 0.037318 0.305155
N 1.924202 0.658958 0.477156
H 0.421972 1.957411 -0.081965
H 0.776207 0.749561 -1.316479
N -1.700078 0.414531 -0.411823
H -0.571653 0.206433 1.378764
H -0.238557 -1.020341 0.144194
N -2.719536 -0.185085 -0.075540
N -3.715268 -0.670820 0.150113
N 2.625324 -0.256621 0.046625
N 3.358895 -1.061451 -0.258249
12
1,2-Diazidoethane_#08 (C1); E = -407.1154434; ZPVE = 51.8286 kcal/mol
C 0.451654 0.688341 0.669138
C -0.812651 1.308375 0.091985
N 1.377241 0.358657 -0.432077
H 0.210362 -0.205055 1.252091
H 0.916223 1.414141 1.343664
N -1.616921 0.382273 -0.729303
H -0.548454 2.126032 -0.572698
H -1.414273 1.713030 0.909993
N -2.201678 -0.511672 -0.120190
N -2.787333 -1.370813 0.326503
N 2.357139 -0.317128 -0.125736
N 3.291098 -0.933912 0.037139
12
1,2-Diazidoethane_#09 (C2); E = -407.1170484; ZPVE = 51.6871 kcal/mol
C -0.642622 -0.405227 0.001335
C 0.642622 0.405227 0.001335
N -1.763542 0.554554 0.002036
H -0.678684 -1.044235 0.886416
H -0.679164 -1.043734 -0.884078
N 1.763542 -0.554554 0.002036
H 0.678684 1.044235 0.886416
H 0.679164 1.043734 -0.884078
N 2.891232 -0.065430 -0.000567
N 3.971242 0.268996 -0.002781
N -2.891232 0.065430 -0.000567
N -3.971242 -0.268996 -0.002781
10
1-Azidoethane-2-imine_#01 (C1); E = -297.6287189; ZPVE = 45.5499 kcal/mol
C 1.616107 0.077494 0.179400
C 0.658488 -1.086842 0.174109
N 1.291683 1.220563 -0.248330
H 2.055334 1.887717 -0.159263
H 2.600874 -0.161444 0.598550
N -0.613977 -0.863632 -0.509261
H 0.503251 -1.410460 1.211722
H 1.128618 -1.925872 -0.339055
N -1.362954 -0.009018 -0.031137
N -2.156467 0.720642 0.303757
10
1-Azidoethane-2-imine_#02 (CS); E = -297.6298328; ZPVE = 45.5143 kcal/mol
C -1.898094 -0.483419 0.000000
C -0.435783 -0.856525 0.000000
N -2.397187 0.674909 0.000000
H -1.661869 1.385358 0.000000
H -2.572566 -1.341574 0.000000
N 0.390703 0.358926 0.000000
H -0.227444 -1.472700 -0.881809
H -0.227444 -1.472700 0.881809
N 1.607306 0.182114 0.000000
N 2.736703 0.141157 0.000000
10
1-Azidoethane-2-imine_#03 (C1); E = -297.6263019; ZPVE = 45.4930 kcal/mol
C 1.412000 -0.475035 0.056102
C 0.474807 0.668957 0.380477
N 2.657933 -0.402000 -0.143250
H 2.994365 0.561337 -0.081862
H 0.946075 -1.460756 0.001774
N -0.722714 0.666297 -0.487624
H 0.974447 1.620197 0.210524
H 0.185817 0.617813 1.435031
N -1.671772 -0.018723 -0.105415
N -2.610138 -0.599716 0.141181
10
1-Azidoethane-2-imine_#04 (C1); E = -297.6270417; ZPVE = 45.5726 kcal/mol
C -1.456290 0.005807 -0.422432
C -0.511727 0.900847 0.349613
N -2.234699 -0.869452 0.055219
H -2.156881 -0.928581 1.072849
H -1.448345 0.148796 -1.503732
N 0.853548 0.902193 -0.220863
H -0.500271 0.623737 1.407158
H -0.847695 1.934241 0.272416
N 1.519298 -0.116389 -0.019155
N 2.231228 -0.984607 0.106337
10
1-Azidoethane-2-imine_#05 (C1); E = -297.6255200; ZPVE = 45.2580 kcal/mol
C -1.831088 0.400096 -0.014559
C -0.376906 0.774152 0.006410
N -2.243475 -0.792861 -0.021150
H -3.261158 -0.830842 -0.035607
H -2.493617 1.273298 -0.023951
N 0.490300 -0.407512 0.034745
H -0.200596 1.409804 0.882992
H -0.170768 1.392497 -0.875948
N 1.696097 -0.176267 0.006988
N 2.824753 -0.093796 -0.014243
10
1-Azidoethane-2-imine_#06 (C1); E = -297.6291008; ZPVE = 45.3383 kcal/mol
C 1.715257 -0.315399 0.162215
C 0.400863 0.409655 0.244082
N 2.751103 0.281043 -0.249104
H 3.569022 -0.324967 -0.213243
H 1.695328 -1.356551 0.497512
N -0.677246 -0.533646 -0.124582
H 0.422628 1.276884 -0.416945
H 0.254224 0.760198 1.272149
N -1.821176 -0.088531 -0.061601
N -2.911388 0.211538 -0.043157
10
1-Azidoethane-2-imine_#07 (C1); E = -297.6294175; ZPVE = 45.5865 kcal/mol
C 1.469090 0.036104 0.374293
C 0.495619 0.911341 -0.370980
N 2.151121 -0.836378 -0.238379
H 2.767671 -1.342297 0.396395
H 1.525460 0.209520 1.453410
N -0.846958 0.895697 0.256560
H 0.459361 0.608338 -1.417725
H 0.818587 1.950219 -0.317110
N -1.524561 -0.112798 0.046037
N -2.245751 -0.973479 -0.079131
10
1-Azidoethane-2-imine_#08 (C1); E = -297.6284195; ZPVE = 45.4841 kcal/mol
C -1.430049 -0.428571 0.064003
C -0.460193 0.684196 0.373613
N -2.662499 -0.185486 -0.079443
H -3.193201 -1.035283 -0.264977
H -0.993609 -1.429738 -0.018460
N 0.730690 0.631299 -0.504053
H -0.164472 0.635016 1.426085
H -0.946982 1.638161 0.195194
N 1.674775 -0.048931 -0.104622
N 2.609217 -0.630713 0.157113
10
1-Azidoethane-2-imine_#09 (C1); E = -297.6265251; ZPVE = 45.3131 kcal/mol
C -1.719262 -0.353975 0.165888
C -0.410590 0.395285 0.224513
N -2.839642 0.110023 -0.189734
H -2.768892 1.084424 -0.490339
H -1.670737 -1.392475 0.494490
N 0.673015 -0.508814 -0.215806
H -0.235495 0.715065 1.258189
H -0.456644 1.287059 -0.406117
N 1.816313 -0.076006 -0.078794
N 2.905603 0.216816 -0.002965


