| |
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 | -473.383795 |
| Energy at 298.15K | |
| HF Energy | -472.972764 |
| Nuclear repulsion energy | 49.773225 |
| 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' | 3841 | 3663 | 102.34 | |||
| 2 | A' | 1200 | 1144 | 50.69 | |||
| 3 | A' | 855 | 815 | 73.86 |
| A | B | C |
|---|---|---|
| 22.00780 | 0.55298 | 0.53943 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.036 | -0.601 | 0.000 |
| O2 | 0.036 | 1.034 | 0.000 |
| H3 | -0.875 | 1.342 | 0.000 |
| S1 | O2 | H3 | |
|---|---|---|---|
| S1 | 1.6351 | 2.1461 | O2 | 1.6351 | 0.9617 | H3 | 2.1461 | 0.9617 |