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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 | -747.718280 |
| Energy at 298.15K | -747.719169 |
| HF Energy | -747.457245 |
| Nuclear repulsion energy | 119.039670 |
| 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 | 1559 | 1386 | 5.45 | |||
| 2 | Σ | 593 | 527 | 9.63 | |||
| 3 | Π | 181 | 161 | 0.09 | |||
| 3 | Π | 181 | 161 | 0.09 |
| B |
|---|
| 0.11797 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 1.526 |
| P2 | 0.000 | 0.000 | -0.457 |
| O3 | 0.000 | 0.000 | -2.005 |
| P1 | P2 | O3 | |
|---|---|---|---|
| P1 | 1.9828 | 3.5313 | P2 | 1.9828 | 1.5485 | O3 | 3.5313 | 1.5485 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | P2 | O3 | 180.000 |