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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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -93.262092 |
| Energy at 298.15K | -93.258318 |
| Nuclear repulsion energy | 24.499223 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 4092 | 3855 | 338.36 | |||
| 2 | Σ | 2309 | 2176 | 81.53 | |||
| 3 | Π | 544 | 512 | 194.71 | |||
| 3 | Π | 544 | 512 | 194.71 |
| B |
|---|
| 1.47696 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.748 |
| N2 | 0.000 | 0.000 | 0.436 |
| H3 | 0.000 | 0.000 | 1.437 |
| C1 | N2 | H3 | |
|---|---|---|---|
| C1 | 1.1844 | 2.1854 | N2 | 1.1844 | 1.0011 | H3 | 2.1854 | 1.0011 |