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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 | -133.555986 |
| Energy at 298.15K | -133.561534 |
| HF Energy | -133.072267 |
| Nuclear repulsion energy | 72.016480 |
| 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' | 3256 | 3068 | 26.73 | |||
| 2 | A' | 3172 | 2989 | 28.52 | |||
| 3 | A' | 3108 | 2929 | 50.78 | |||
| 4 | A' | 3071 | 2894 | 47.95 | |||
| 5 | A' | 1768 | 1666 | 16.46 | |||
| 6 | A' | 1562 | 1472 | 17.86 | |||
| 7 | A' | 1530 | 1442 | 0.31 | |||
| 8 | A' | 1493 | 1407 | 1.27 | |||
| 9 | A' | 1281 | 1207 | 12.79 | |||
| 10 | A' | 1155 | 1088 | 0.81 | |||
| 11 | A' | 998 | 940 | 11.40 | |||
| 12 | A' | 501 | 472 | 3.98 | |||
| 13 | A" | 3197 | 3013 | 16.88 | |||
| 14 | A" | 1530 | 1442 | 4.24 | |||
| 15 | A" | 1168 | 1101 | 2.31 | |||
| 16 | A" | 1075 | 1013 | 22.26 | |||
| 17 | A" | 706 | 666 | 0.30 | |||
| 18 | A" | 210 | 197 | 8.42 |
| A | B | C |
|---|---|---|
| 1.74722 | 0.35594 | 0.31279 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.078 | -0.418 | 0.000 |
| N2 | 0.000 | 0.565 | 0.000 |
| C3 | 1.190 | 0.111 | 0.000 |
| H4 | -0.719 | -1.454 | 0.000 |
| H5 | -1.701 | -0.254 | 0.879 |
| H6 | -1.701 | -0.254 | -0.879 |
| H7 | 1.426 | -0.957 | 0.000 |
| H8 | 2.022 | 0.805 | 0.000 |
| C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4589 | 2.3283 | 1.0961 | 1.0900 | 1.0900 | 2.5615 | 3.3327 | N2 | 1.4589 | 1.2738 | 2.1434 | 2.0824 | 2.0824 | 2.0865 | 2.0365 | C3 | 2.3283 | 1.2738 | 2.4681 | 3.0433 | 3.0433 | 1.0939 | 1.0843 | H4 | 1.0961 | 2.1434 | 2.4681 | 1.7824 | 1.7824 | 2.2022 | 3.5524 | H5 | 1.0900 | 2.0824 | 3.0433 | 1.7824 | 1.7580 | 3.3238 | 3.9695 | H6 | 1.0900 | 2.0824 | 3.0433 | 1.7824 | 1.7580 | 3.3238 | 3.9695 | H7 | 2.5615 | 2.0865 | 1.0939 | 2.2022 | 3.3238 | 3.3238 | 1.8608 | H8 | 3.3327 | 2.0365 | 1.0843 | 3.5524 | 3.9695 | 3.9695 | 1.8608 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | C3 | 116.703 | N2 | C1 | H4 | 113.286 | |
| N2 | C1 | H5 | 108.704 | N2 | C1 | H6 | 108.704 | |
| N2 | C3 | H7 | 123.406 | N2 | C3 | H8 | 119.239 | |
| H4 | C1 | H5 | 109.242 | H4 | C1 | H6 | 109.242 | |
| H5 | C1 | H6 | 107.499 | H7 | C3 | H8 | 117.355 |