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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 | -473.224553 |
| Energy at 298.15K | |
| HF Energy | -472.928810 |
| Nuclear repulsion energy | 49.084922 |
| 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' | 3893 | 3589 | 98.95 | |||
| 2 | A' | 1212 | 1117 | 47.49 | |||
| 3 | A' | 859 | 792 | 63.08 |
| A | B | C |
|---|---|---|
| 21.38986 | 0.53687 | 0.52373 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.037 | -0.609 | 0.000 |
| O2 | 0.037 | 1.052 | 0.000 |
| H3 | -0.886 | 1.333 | 0.000 |
| S1 | O2 | H3 | |
|---|---|---|---|
| S1 | 1.6619 | 2.1502 | O2 | 1.6619 | 0.9643 | H3 | 2.1502 | 0.9643 |