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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 | -473.250005 |
| Energy at 298.15K | |
| HF Energy | -472.928717 |
| Nuclear repulsion energy | 49.060598 |
| 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' | 3880 | 3648 | 94.12 | |||
| 2 | A' | 1209 | 1137 | 46.33 | |||
| 3 | A' | 854 | 803 | 64.47 |
| A | B | C |
|---|---|---|
| 21.26202 | 0.53649 | 0.52328 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.037 | -0.610 | 0.000 |
| O2 | 0.037 | 1.053 | 0.000 |
| H3 | -0.888 | 1.329 | 0.000 |
| S1 | O2 | H3 | |
|---|---|---|---|
| S1 | 1.6629 | 2.1480 | O2 | 1.6629 | 0.9655 | H3 | 2.1480 | 0.9655 |