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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 | -96.015093 |
| Energy at 298.15K | -96.022193 |
| HF Energy | -95.663452 |
| Nuclear repulsion energy | 47.086763 |
| 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 | 3112 | 2964 | 51.17 | |||
| 2 | A1 | 2705 | 2577 | 60.82 | |||
| 3 | A1 | 1338 | 1274 | 100.09 | |||
| 4 | A1 | 1175 | 1120 | 114.93 | |||
| 5 | A1 | 920 | 877 | 52.45 | |||
| 6 | A2 | 312 | 297 | 0.00 | |||
| 7 | E | 3235 | 3081 | 11.17 | |||
| 7 | E | 3235 | 3081 | 11.17 | |||
| 8 | E | 2393 | 2279 | 1543.08 | |||
| 8 | E | 2393 | 2279 | 1543.08 | |||
| 9 | E | 1480 | 1410 | 8.02 | |||
| 9 | E | 1480 | 1410 | 8.02 | |||
| 10 | E | 1283 | 1222 | 1.39 | |||
| 10 | E | 1283 | 1222 | 1.39 | |||
| 11 | E | 1136 | 1082 | 117.44 | |||
| 11 | E | 1136 | 1082 | 117.44 | |||
| 12 | E | 852 | 812 | 45.49 | |||
| 12 | E | 852 | 812 | 45.49 |
| A | B | C |
|---|---|---|
| 2.62705 | 0.66926 | 0.66926 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.797 |
| N2 | 0.000 | 0.000 | 0.706 |
| H3 | 0.000 | -1.046 | -1.132 |
| H4 | -0.906 | 0.523 | -1.132 |
| H5 | 0.906 | 0.523 | -1.132 |
| H6 | 0.000 | 1.014 | 1.077 |
| H7 | -0.878 | -0.507 | 1.077 |
| H8 | 0.878 | -0.507 | 1.077 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5029 | 1.0984 | 1.0984 | 1.0984 | 2.1304 | 2.1304 | 2.1304 | N2 | 1.5029 | 2.1149 | 2.1149 | 2.1149 | 1.0797 | 1.0797 | 1.0797 | H3 | 1.0984 | 2.1149 | 1.8116 | 1.8116 | 3.0204 | 2.4374 | 2.4374 | H4 | 1.0984 | 2.1149 | 1.8116 | 1.8116 | 2.4374 | 2.4374 | 3.0204 | H5 | 1.0984 | 2.1149 | 1.8116 | 1.8116 | 2.4374 | 3.0204 | 2.4374 | H6 | 2.1304 | 1.0797 | 3.0204 | 2.4374 | 2.4374 | 1.7564 | 1.7564 | H7 | 2.1304 | 1.0797 | 2.4374 | 2.4374 | 3.0204 | 1.7564 | 1.7564 | H8 | 2.1304 | 1.0797 | 2.4374 | 3.0204 | 2.4374 | 1.7564 | 1.7564 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.079 | C1 | N2 | H7 | 110.079 | |
| C1 | N2 | H8 | 110.079 | N2 | C1 | H3 | 107.774 | |
| N2 | C1 | H4 | 107.774 | N2 | C1 | H5 | 107.774 | |
| H3 | C1 | H4 | 111.114 | H3 | C1 | H5 | 111.114 | |
| H4 | C1 | H5 | 111.114 | H6 | N2 | H7 | 108.857 | |
| H6 | N2 | H8 | 108.857 | H7 | N2 | H8 | 108.857 |