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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 | -95.827832 |
| Energy at 298.15K | -95.834859 |
| HF Energy | -95.595136 |
| Nuclear repulsion energy | 46.645356 |
| 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 | 3124 | 2921 | 23.60 | |||
| 2 | A1 | 2566 | 2400 | 68.30 | |||
| 3 | A1 | 1423 | 1331 | 76.38 | |||
| 4 | A1 | 1214 | 1135 | 48.88 | |||
| 5 | A1 | 848 | 793 | 7.98 | |||
| 6 | A2 | 277 | 259 | 0.00 | |||
| 7 | E | 3221 | 3012 | 12.56 | |||
| 7 | E | 3221 | 3012 | 12.56 | |||
| 8 | E | 1778 | 1663 | 3357.40 | |||
| 8 | E | 1778 | 1663 | 3357.40 | |||
| 9 | E | 1563 | 1462 | 14.91 | |||
| 9 | E | 1563 | 1462 | 14.91 | |||
| 10 | E | 1280 | 1197 | 11.01 | |||
| 10 | E | 1280 | 1197 | 11.01 | |||
| 11 | E | 1086 | 1016 | 864.82 | |||
| 11 | E | 1086 | 1016 | 864.82 | |||
| 12 | E | 862 | 806 | 359.89 | |||
| 12 | E | 862 | 806 | 359.90 |
| A | B | C |
|---|---|---|
| 2.62296 | 0.64944 | 0.64944 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.811 |
| N2 | 0.000 | 0.000 | 0.720 |
| H3 | 0.000 | -1.038 | -1.148 |
| H4 | -0.899 | 0.519 | -1.148 |
| H5 | 0.899 | 0.519 | -1.148 |
| H6 | 0.000 | 1.024 | 1.090 |
| H7 | -0.887 | -0.512 | 1.090 |
| H8 | 0.887 | -0.512 | 1.090 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5317 | 1.0914 | 1.0914 | 1.0914 | 2.1597 | 2.1597 | 2.1597 | N2 | 1.5317 | 2.1374 | 2.1374 | 2.1374 | 1.0885 | 1.0885 | 1.0885 | H3 | 1.0914 | 2.1374 | 1.7981 | 1.7981 | 3.0432 | 2.4643 | 2.4643 | H4 | 1.0914 | 2.1374 | 1.7981 | 1.7981 | 2.4643 | 2.4643 | 3.0432 | H5 | 1.0914 | 2.1374 | 1.7981 | 1.7981 | 2.4643 | 3.0432 | 2.4643 | H6 | 2.1597 | 1.0885 | 3.0432 | 2.4643 | 2.4643 | 1.7731 | 1.7731 | H7 | 2.1597 | 1.0885 | 2.4643 | 2.4643 | 3.0432 | 1.7731 | 1.7731 | H8 | 2.1597 | 1.0885 | 2.4643 | 3.0432 | 2.4643 | 1.7731 | 1.7731 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.870 | C1 | N2 | H7 | 109.870 | |
| C1 | N2 | H8 | 109.870 | N2 | C1 | H3 | 107.967 | |
| N2 | C1 | H4 | 107.967 | N2 | C1 | H5 | 107.967 | |
| H3 | C1 | H4 | 110.932 | H3 | C1 | H5 | 110.932 | |
| H4 | C1 | H5 | 110.932 | H6 | N2 | H7 | 109.070 | |
| H6 | N2 | H8 | 109.070 | H7 | N2 | H8 | 109.070 |