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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 | -184.201907 |
| Energy at 298.15K | -184.203205 |
| HF Energy | -183.725903 |
| Nuclear repulsion energy | 61.510316 |
| 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 | 2474 | 2298 | 461.95 | |||
| 2 | Σ | 1406 | 1307 | 101.25 | |||
| 3 | Π | 644 | 598 | 11.76 | |||
| 3 | Π | 644 | 598 | 11.76 |
| B |
|---|
| 0.43067 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | -1.185 |
| N2 | 0.000 | 0.000 | -0.073 |
| O3 | 0.000 | 0.000 | 1.101 |
| N1 | N2 | O3 | |
|---|---|---|---|
| N1 | 1.1124 | 2.2865 | N2 | 1.1124 | 1.1740 | O3 | 2.2865 | 1.1740 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | O3 | 180.000 |