| |
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 | 3Σ- |
| hartrees | |
|---|---|
| Energy at 0K | -147.119702 |
| Energy at 298.15K | |
| HF Energy | -146.689115 |
| Nuclear repulsion energy | 48.191044 |
| 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 | 1467 | 1415 | ||||
| 2 | Σ | 1209 | 1166 | ||||
| 3 | Π | 381 | 368 | ||||
| 3 | Π | 381 | 368 |
| B |
|---|
| 0.42990 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.295 |
| N2 | 0.000 | 0.000 | -0.056 |
| N3 | 0.000 | 0.000 | 1.166 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.2396 | 2.4612 | N2 | 1.2396 | 1.2217 | N3 | 2.4612 | 1.2217 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 180.000 |