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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -133.655545 |
| Energy at 298.15K | -133.661087 |
| HF Energy | -133.110415 |
| Nuclear repulsion energy | 72.246942 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3204 | 3042 | 23.15 | |||
| 2 | A' | 3138 | 2980 | 21.76 | |||
| 3 | A' | 3048 | 2894 | 51.27 | |||
| 4 | A' | 3028 | 2875 | 44.82 | |||
| 5 | A' | 1699 | 1613 | 14.46 | |||
| 6 | A' | 1524 | 1447 | 21.56 | |||
| 7 | A' | 1491 | 1415 | 0.18 | |||
| 8 | A' | 1442 | 1369 | 2.37 | |||
| 9 | A' | 1246 | 1183 | 15.46 | |||
| 10 | A' | 1131 | 1074 | 0.26 | |||
| 11 | A' | 987 | 937 | 11.79 | |||
| 12 | A' | 492 | 467 | 5.22 | |||
| 13 | A" | 3165 | 3005 | 11.32 | |||
| 14 | A" | 1496 | 1421 | 4.81 | |||
| 15 | A" | 1150 | 1092 | 1.19 | |||
| 16 | A" | 1067 | 1013 | 18.65 | |||
| 17 | A" | 704 | 668 | 0.76 | |||
| 18 | A" | 214 | 203 | 7.00 |
| A | B | C |
|---|---|---|
| 1.74400 | 0.35996 | 0.31567 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.068 | -0.404 | 0.000 |
| N2 | 0.000 | 0.558 | 0.000 |
| C3 | 1.181 | 0.103 | 0.000 |
| H4 | -0.732 | -1.450 | 0.000 |
| H5 | -1.693 | -0.239 | 0.875 |
| H6 | -1.693 | -0.239 | -0.875 |
| H7 | 1.421 | -0.966 | 0.000 |
| H8 | 2.016 | 0.797 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4376 | 2.3057 | 1.0984 | 1.0884 | 1.0884 | 2.5511 | 3.3093 | N2 | 1.4376 | 1.2661 | 2.1377 | 2.0661 | 2.0661 | 2.0839 | 2.0299 | C3 | 2.3057 | 1.2661 | 2.4645 | 3.0243 | 3.0243 | 1.0958 | 1.0852 | H4 | 1.0984 | 2.1377 | 2.4645 | 1.7767 | 1.7767 | 2.2064 | 3.5497 | H5 | 1.0884 | 2.0661 | 3.0243 | 1.7767 | 1.7507 | 3.3153 | 3.9491 | H6 | 1.0884 | 2.0661 | 3.0243 | 1.7767 | 1.7507 | 3.3153 | 3.9491 | H7 | 2.5511 | 2.0839 | 1.0958 | 2.2064 | 3.3153 | 3.3153 | 1.8610 | H8 | 3.3093 | 2.0299 | 1.0852 | 3.5497 | 3.9491 | 3.9491 | 1.8610 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.891 | N2 | C1 | H4 | 114.240 | |
| N2 | C1 | H5 | 108.968 | N2 | C1 | H6 | 108.968 | |
| N2 | C3 | H7 | 123.683 | N2 | C3 | H8 | 119.182 | |
| H4 | C1 | H5 | 108.677 | H4 | C1 | H6 | 108.677 | |
| H5 | C1 | H6 | 107.073 | H7 | C3 | H8 | 117.134 |