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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 | -473.270359 |
| Energy at 298.15K | |
| HF Energy | -472.938676 |
| Nuclear repulsion energy | 48.600886 |
| 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' | 3744 | 3744 | ||||
| 2 | A' | 1177 | 1177 | ||||
| 3 | A' | 830 | 830 |
| A | B | C |
|---|---|---|
| 21.00591 | 0.52620 | 0.51334 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.037 | -0.616 | 0.000 |
| O2 | 0.037 | 1.063 | 0.000 |
| H3 | -0.894 | 1.345 | 0.000 |
| S1 | O2 | H3 | |
|---|---|---|---|
| S1 | 1.6788 | 2.1701 | O2 | 1.6788 | 0.9726 | H3 | 2.1701 | 0.9726 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | S | 0.433 | |||
| 2 | O | -0.691 | |||
| 3 | H | 0.258 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 29.258 |
|---|---|
| (<r2>)1/2 | 5.409 |