| |
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 | -147.049630 |
| Energy at 298.15K | |
| HF Energy | -146.600058 |
| Nuclear repulsion energy | 47.779634 |
| 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 | 7248 | 7248 | ||||
| 2 | Σ | 2156 | 2156 | ||||
| 3 | Π | 480 | 480 | ||||
| 3 | Π | 480 | 480 |
| B |
|---|
| 0.41774 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.339 |
| N2 | 0.000 | 0.000 | -0.012 |
| N3 | 0.000 | 0.000 | 1.160 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.3276 | 2.4988 | N2 | 1.3276 | 1.1713 | N3 | 2.4988 | 1.1713 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 180.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.067 | |||
| 2 | N | -0.138 | |||
| 3 | N | 0.071 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 31.543 |
|---|---|
| (<r2>)1/2 | 5.616 |