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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 | -95.979374 |
| Energy at 298.15K | |
| HF Energy | -95.629556 |
| Nuclear repulsion energy | 46.888991 |
| 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 | 3113 | 2939 | 26.78 | |||
| 2 | A1 | 2497 | 2358 | 60.29 | |||
| 3 | A1 | 1380 | 1303 | 80.19 | |||
| 4 | A1 | 1153 | 1088 | 20.74 | |||
| 5 | A1 | 866 | 818 | 27.12 | |||
| 6 | A2 | 292 | 276 | 0.00 | |||
| 7 | E | 3210 | 3031 | 10.56 | |||
| 7 | E | 3210 | 3031 | 10.56 | |||
| 8 | E | 1537 | 1452 | 113.17 | |||
| 8 | E | 1537 | 1452 | 113.14 | |||
| 9 | E | 1466 | 1385 | 1596.78 | |||
| 9 | E | 1466 | 1385 | 1596.73 | |||
| 10 | E | 1248 | 1179 | 1.11 | |||
| 10 | E | 1248 | 1179 | 1.11 | |||
| 11 | E | 876 | 827 | 0.20 | |||
| 11 | E | 876 | 827 | 0.20 | |||
| 12 | E | 761i | 719i | 5985.84 | |||
| 12 | E | 761i | 719i | 5985.81 |
| A | B | C |
|---|---|---|
| 2.59579 | 0.66502 | 0.66502 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.798 |
| N2 | 0.000 | 0.000 | 0.711 |
| H3 | 0.000 | -1.038 | -1.135 |
| H4 | -0.899 | 0.519 | -1.135 |
| H5 | 0.899 | 0.519 | -1.135 |
| H6 | 0.000 | 1.034 | 1.073 |
| H7 | -0.896 | -0.517 | 1.073 |
| H8 | 0.896 | -0.517 | 1.073 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5093 | 1.0915 | 1.0915 | 1.0915 | 2.1382 | 2.1382 | 2.1382 | N2 | 1.5093 | 2.1179 | 2.1179 | 2.1179 | 1.0959 | 1.0959 | 1.0959 | H3 | 1.0915 | 2.1179 | 1.7983 | 1.7983 | 3.0284 | 2.4391 | 2.4391 | H4 | 1.0915 | 2.1179 | 1.7983 | 1.7983 | 2.4391 | 2.4391 | 3.0284 | H5 | 1.0915 | 2.1179 | 1.7983 | 1.7983 | 2.4391 | 3.0284 | 2.4391 | H6 | 2.1382 | 1.0959 | 3.0284 | 2.4391 | 2.4391 | 1.7916 | 1.7916 | H7 | 2.1382 | 1.0959 | 2.4391 | 2.4391 | 3.0284 | 1.7916 | 1.7916 | H8 | 2.1382 | 1.0959 | 2.4391 | 3.0284 | 2.4391 | 1.7916 | 1.7916 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.289 | C1 | N2 | H7 | 109.289 | |
| C1 | N2 | H8 | 109.289 | N2 | C1 | H3 | 107.965 | |
| N2 | C1 | H4 | 107.965 | N2 | C1 | H5 | 107.965 | |
| H3 | C1 | H4 | 110.935 | H3 | C1 | H5 | 110.935 | |
| H4 | C1 | H5 | 110.935 | H6 | N2 | H7 | 109.653 | |
| H6 | N2 | H8 | 109.653 | H7 | N2 | H8 | 109.653 |