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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -96.029838 |
| Energy at 298.15K | |
| HF Energy | -95.644840 |
| Nuclear repulsion energy | 47.099047 |
| 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 | 3144 | 2959 | 32.81 | |||
| 2 | A1 | 2568 | 2418 | 70.12 | |||
| 3 | A1 | 1377 | 1297 | 77.54 | |||
| 4 | A1 | 1148 | 1081 | 22.17 | |||
| 5 | A1 | 851 | 801 | 28.47 | |||
| 6 | A2 | 298 | 280 | 0.00 | |||
| 7 | E | 3248 | 3058 | 11.64 | |||
| 7 | E | 3248 | 3058 | 11.64 | |||
| 8 | E | 1551 | 1461 | 386.28 | |||
| 8 | E | 1551 | 1461 | 386.27 | |||
| 9 | E | 1497 | 1409 | 1728.96 | |||
| 9 | E | 1497 | 1409 | 1728.97 | |||
| 10 | E | 1248 | 1175 | 0.25 | |||
| 10 | E | 1248 | 1175 | 0.25 | |||
| 11 | E | 874 | 822 | 0.21 | |||
| 11 | E | 874 | 822 | 0.21 | |||
| 12 | E | 763i | 718i | 6416.58 | |||
| 12 | E | 763i | 718i | 6416.59 |
| A | B | C |
|---|---|---|
| 2.62527 | 0.66905 | 0.66905 |
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 | 0.711 |
| H3 | 0.000 | -1.034 | -1.130 |
| H4 | -0.895 | 0.517 | -1.130 |
| H5 | 0.895 | 0.517 | -1.130 |
| H6 | 0.000 | 1.027 | 1.065 |
| H7 | -0.890 | -0.514 | 1.065 |
| H8 | 0.890 | -0.514 | 1.065 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5081 | 1.0859 | 1.0859 | 1.0859 | 2.1262 | 2.1262 | 2.1262 | N2 | 1.5081 | 2.1110 | 2.1110 | 2.1110 | 1.0863 | 1.0863 | 1.0863 | H3 | 1.0859 | 2.1110 | 1.7906 | 1.7906 | 3.0102 | 2.4240 | 2.4240 | H4 | 1.0859 | 2.1110 | 1.7906 | 1.7906 | 2.4240 | 2.4240 | 3.0102 | H5 | 1.0859 | 2.1110 | 1.7906 | 1.7906 | 2.4240 | 3.0102 | 2.4240 | H6 | 2.1262 | 1.0863 | 3.0102 | 2.4240 | 2.4240 | 1.7791 | 1.7791 | H7 | 2.1262 | 1.0863 | 2.4240 | 2.4240 | 3.0102 | 1.7791 | 1.7791 | H8 | 2.1262 | 1.0863 | 2.4240 | 3.0102 | 2.4240 | 1.7791 | 1.7791 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 108.989 | C1 | N2 | H7 | 108.989 | |
| C1 | N2 | H8 | 108.989 | N2 | C1 | H3 | 107.828 | |
| N2 | C1 | H4 | 107.828 | N2 | C1 | H5 | 107.828 | |
| H3 | C1 | H4 | 111.063 | H3 | C1 | H5 | 111.063 | |
| H4 | C1 | H5 | 111.063 | H6 | N2 | H7 | 109.949 | |
| H6 | N2 | H8 | 109.949 | H7 | N2 | H8 | 109.949 |