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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 | -472.830437 |
| Energy at 298.15K | -472.830442 |
| HF Energy | -472.403269 |
| Nuclear repulsion energy | 45.759357 |
| 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 | 1222 | 1140 | 12.83 |
| B |
|---|
| 0.72165 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.493 |
| O2 | 0.000 | 0.000 | -0.987 |
| S1 | O2 | |
|---|---|---|
| S1 | 1.4802 | O2 | 1.4802 |