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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 | -96.058325 |
| Energy at 298.15K | -96.065498 |
| HF Energy | -95.686446 |
| Nuclear repulsion energy | 47.490526 |
| 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 | 3118 | 2953 | 53.27 | |||
| 2 | A1 | 2860 | 2708 | 32.93 | |||
| 3 | A1 | 1405 | 1330 | 71.29 | |||
| 4 | A1 | 1317 | 1247 | 217.35 | |||
| 5 | A1 | 960 | 910 | 37.58 | |||
| 6 | A2 | 308 | 292 | 0.00 | |||
| 7 | E | 3231 | 3060 | 7.18 | |||
| 7 | E | 3231 | 3060 | 7.18 | |||
| 8 | E | 2605 | 2468 | 1901.35 | |||
| 8 | E | 2605 | 2468 | 1901.35 | |||
| 9 | E | 1520 | 1440 | 3.45 | |||
| 9 | E | 1520 | 1440 | 3.45 | |||
| 10 | E | 1446 | 1369 | 0.00 | |||
| 10 | E | 1446 | 1369 | 0.00 | |||
| 11 | E | 1248 | 1182 | 25.89 | |||
| 11 | E | 1248 | 1182 | 25.89 | |||
| 12 | E | 886 | 840 | 82.75 | |||
| 12 | E | 886 | 840 | 82.75 |
| A | B | C |
|---|---|---|
| 2.71333 | 0.67425 | 0.67425 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.795 |
| N2 | 0.000 | 0.000 | 0.705 |
| H3 | 0.000 | -1.035 | -1.130 |
| H4 | -0.896 | 0.517 | -1.130 |
| H5 | 0.896 | 0.517 | -1.130 |
| H6 | 0.000 | 0.992 | 1.076 |
| H7 | -0.859 | -0.496 | 1.076 |
| H8 | 0.859 | -0.496 | 1.076 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4995 | 1.0875 | 1.0875 | 1.0875 | 2.1179 | 2.1179 | 2.1179 | N2 | 1.4995 | 2.1061 | 2.1061 | 2.1061 | 1.0595 | 1.0595 | 1.0595 | H3 | 1.0875 | 2.1061 | 1.7920 | 1.7920 | 2.9957 | 2.4279 | 2.4279 | H4 | 1.0875 | 2.1061 | 1.7920 | 1.7920 | 2.4279 | 2.4279 | 2.9957 | H5 | 1.0875 | 2.1061 | 1.7920 | 1.7920 | 2.4279 | 2.9957 | 2.4279 | H6 | 2.1179 | 1.0595 | 2.9957 | 2.4279 | 2.4279 | 1.7186 | 1.7186 | H7 | 2.1179 | 1.0595 | 2.4279 | 2.4279 | 2.9957 | 1.7186 | 1.7186 | H8 | 2.1179 | 1.0595 | 2.4279 | 2.9957 | 2.4279 | 1.7186 | 1.7186 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.530 | C1 | N2 | H7 | 110.530 | |
| C1 | N2 | H8 | 110.530 | N2 | C1 | H3 | 107.937 | |
| N2 | C1 | H4 | 107.937 | N2 | C1 | H5 | 107.937 | |
| H3 | C1 | H4 | 110.961 | H3 | C1 | H5 | 110.961 | |
| H4 | C1 | H5 | 110.961 | H6 | N2 | H7 | 108.392 | |
| H6 | N2 | H8 | 108.392 | H7 | N2 | H8 | 108.392 |