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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 | -756.595328 |
| Energy at 298.15K | -756.596354 |
| HF Energy | -756.230544 |
| Nuclear repulsion energy | 125.588060 |
| 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 | 1365 | 1261 | 167.72 | |||
| 2 | Σ | 714 | 660 | 1.87 | |||
| 3 | Π | 178 | 165 | 5.73 | |||
| 3 | Π | 178 | 165 | 5.73 |
| B |
|---|
| 0.13137 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 1.445 |
| P2 | 0.000 | 0.000 | -0.431 |
| O3 | 0.000 | 0.000 | -1.902 |
| P1 | P2 | O3 | |
|---|---|---|---|
| P1 | 1.8764 | 3.3475 | P2 | 1.8764 | 1.4712 | O3 | 3.3475 | 1.4712 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | P2 | O3 | 180.000 |