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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -473.207224 |
| Energy at 298.15K | |
| HF Energy | -472.899402 |
| Nuclear repulsion energy | 48.878008 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3699 | 3522 | 75.39 | |||
| 2 | A' | 1247 | 1188 | 56.45 | |||
| 3 | A' | 829 | 790 | 46.51 |
| A | B | C |
|---|---|---|
| 21.04651 | 0.53321 | 0.52003 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.037 | -0.612 | 0.000 |
| O2 | 0.037 | 1.055 | 0.000 |
| H3 | -0.894 | 1.351 | 0.000 |
| S1 | O2 | H3 | |
|---|---|---|---|
| S1 | 1.6665 | 2.1719 | O2 | 1.6665 | 0.9767 | H3 | 2.1719 | 0.9767 |