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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 | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -18.714288 |
| Energy at 298.15K | -18.721432 |
| HF Energy | -18.491577 |
| Nuclear repulsion energy | 30.236997 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3012 | 2940 | 59.89 | |||
| 2 | A1 | 2735 | 2670 | 31.88 | |||
| 3 | A1 | 1409 | 1375 | 21.94 | |||
| 4 | A1 | 1335 | 1303 | 248.51 | |||
| 5 | A1 | 880 | 859 | 19.61 | |||
| 6 | A2 | 295 | 288 | 0.00 | |||
| 7 | E | 3148 | 3072 | 7.01 | |||
| 7 | E | 3148 | 3072 | 7.01 | |||
| 8 | E | 2579 | 2517 | 1948.17 | |||
| 8 | E | 2579 | 2517 | 1948.17 | |||
| 9 | E | 1507 | 1471 | 0.03 | |||
| 9 | E | 1507 | 1471 | 0.03 | |||
| 10 | E | 1423 | 1389 | 4.40 | |||
| 10 | E | 1423 | 1389 | 4.40 | |||
| 11 | E | 1241 | 1211 | 18.32 | |||
| 11 | E | 1241 | 1211 | 18.32 | |||
| 12 | E | 874 | 853 | 63.84 | |||
| 12 | E | 874 | 853 | 63.84 |
| A | B | C |
|---|---|---|
| 2.65491 | 0.63866 | 0.63866 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.823 |
| N2 | 0.000 | 0.000 | 0.727 |
| H3 | 0.000 | -1.046 | -1.153 |
| H4 | -0.906 | 0.523 | -1.153 |
| H5 | 0.906 | 0.523 | -1.153 |
| H6 | 0.000 | 1.003 | 1.103 |
| H7 | -0.869 | -0.501 | 1.103 |
| H8 | 0.869 | -0.501 | 1.103 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5500 | 1.0967 | 1.0967 | 1.0967 | 2.1713 | 2.1713 | 2.1713 | N2 | 1.5500 | 2.1509 | 2.1509 | 2.1509 | 1.0711 | 1.0711 | 1.0711 | H3 | 1.0967 | 2.1509 | 1.8117 | 1.8117 | 3.0471 | 2.4774 | 2.4774 | H4 | 1.0967 | 2.1509 | 1.8117 | 1.8117 | 2.4774 | 2.4774 | 3.0471 | H5 | 1.0967 | 2.1509 | 1.8117 | 1.8117 | 2.4774 | 3.0471 | 2.4774 | H6 | 2.1713 | 1.0711 | 3.0471 | 2.4774 | 2.4774 | 1.7372 | 1.7372 | H7 | 2.1713 | 1.0711 | 2.4774 | 2.4774 | 3.0471 | 1.7372 | 1.7372 | H8 | 2.1713 | 1.0711 | 2.4774 | 3.0471 | 2.4774 | 1.7372 | 1.7372 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.542 | C1 | N2 | H7 | 110.542 | |
| C1 | N2 | H8 | 110.542 | N2 | C1 | H3 | 107.484 | |
| N2 | C1 | H4 | 107.484 | N2 | C1 | H5 | 107.484 | |
| H3 | C1 | H4 | 111.383 | H3 | C1 | H5 | 111.383 | |
| H4 | C1 | H5 | 111.383 | H6 | N2 | H7 | 108.379 | |
| H6 | N2 | H8 | 108.379 | H7 | N2 | H8 | 108.379 |