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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 | 3Σ- |
| hartrees | |
|---|---|
| Energy at 0K | -147.186127 |
| Energy at 298.15K | |
| HF Energy | -146.651406 |
| Nuclear repulsion energy | 48.221972 |
| 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 | 6668 | 6668 | ||||
| 2 | Σ | 1892 | 1892 | ||||
| 3 | Π | 452 | 452 | ||||
| 3 | Π | 452 | 452 |
| B |
|---|
| 0.42613 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.325 |
| N2 | 0.000 | 0.000 | -0.014 |
| N3 | 0.000 | 0.000 | 1.149 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.3106 | 2.4741 | N2 | 1.3106 | 1.1635 | N3 | 2.4741 | 1.1635 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 180.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.346 | |||
| 2 | N | 1.049 | |||
| 3 | N | -0.704 |
| 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> | 31.027 |
|---|---|
| (<r2>)1/2 | 5.570 |