| |
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 | -184.383375 |
| Energy at 298.15K | |
| HF Energy | -183.755573 |
| Nuclear repulsion energy | 61.226516 |
| 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 | 2377 | 2377 | 456.63 | |||
| 2 | Σ | 1352 | 1352 | 101.15 | |||
| 3 | Π | 632 | 632 | 6.18 | |||
| 3 | Π | 632 | 632 | 6.18 |
| B |
|---|
| 0.42668 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | -1.191 |
| N2 | 0.000 | 0.000 | -0.074 |
| O3 | 0.000 | 0.000 | 1.107 |
| N1 | N2 | O3 | |
|---|---|---|---|
| N1 | 1.1165 | 2.2971 | N2 | 1.1165 | 1.1806 | O3 | 2.2971 | 1.1806 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | O3 | 180.000 |