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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 | -96.000802 |
| Energy at 298.15K | -96.007843 |
| HF Energy | -95.644977 |
| Nuclear repulsion energy | 47.172497 |
| 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 | 3163 | 2963 | 34.48 | |||
| 2 | A1 | 2625 | 2459 | 69.69 | |||
| 3 | A1 | 1365 | 1278 | 98.36 | |||
| 4 | A1 | 1151 | 1078 | 28.97 | |||
| 5 | A1 | 863 | 809 | 27.89 | |||
| 6 | A2 | 303 | 284 | 0.00 | |||
| 7 | E | 3281 | 3073 | 13.43 | |||
| 7 | E | 3281 | 3073 | 13.43 | |||
| 8 | E | 2244 | 2102 | 1258.53 | |||
| 8 | E | 2244 | 2102 | 1258.53 | |||
| 9 | E | 1542 | 1444 | 7.61 | |||
| 9 | E | 1542 | 1444 | 7.61 | |||
| 10 | E | 1248 | 1169 | 4.78 | |||
| 10 | E | 1248 | 1169 | 4.78 | |||
| 11 | E | 1028 | 963 | 219.56 | |||
| 11 | E | 1028 | 963 | 219.56 | |||
| 12 | E | 869 | 814 | 11.13 | |||
| 12 | E | 869 | 814 | 11.13 |
| A | B | C |
|---|---|---|
| 2.63000 | 0.67146 | 0.67146 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.796 |
| N2 | 0.000 | 0.000 | 0.710 |
| H3 | 0.000 | -1.033 | -1.126 |
| H4 | -0.895 | 0.517 | -1.126 |
| H5 | 0.895 | 0.517 | -1.126 |
| H6 | 0.000 | 1.026 | 1.062 |
| H7 | -0.888 | -0.513 | 1.062 |
| H8 | 0.888 | -0.513 | 1.062 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5059 | 1.0847 | 1.0847 | 1.0847 | 2.1224 | 2.1224 | 2.1224 | N2 | 1.5059 | 2.1065 | 2.1065 | 2.1065 | 1.0845 | 1.0845 | 1.0845 | H3 | 1.0847 | 2.1065 | 1.7899 | 1.7899 | 3.0044 | 2.4179 | 2.4179 | H4 | 1.0847 | 2.1065 | 1.7899 | 1.7899 | 2.4179 | 2.4179 | 3.0044 | H5 | 1.0847 | 2.1065 | 1.7899 | 1.7899 | 2.4179 | 3.0044 | 2.4179 | H6 | 2.1224 | 1.0845 | 3.0044 | 2.4179 | 2.4179 | 1.7766 | 1.7766 | H7 | 2.1224 | 1.0845 | 2.4179 | 2.4179 | 3.0044 | 1.7766 | 1.7766 | H8 | 2.1224 | 1.0845 | 2.4179 | 3.0044 | 2.4179 | 1.7766 | 1.7766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 108.952 | C1 | N2 | H7 | 108.952 | |
| C1 | N2 | H8 | 108.952 | N2 | C1 | H3 | 107.693 | |
| N2 | C1 | H4 | 107.693 | N2 | C1 | H5 | 107.693 | |
| H3 | C1 | H4 | 111.189 | H3 | C1 | H5 | 111.189 | |
| H4 | C1 | H5 | 111.189 | H6 | N2 | H7 | 109.986 | |
| H6 | N2 | H8 | 109.986 | H7 | N2 | H8 | 109.986 |