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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 | -473.400885 |
| Energy at 298.15K | |
| HF Energy | -472.981070 |
| Nuclear repulsion energy | 49.630766 |
| 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' | 3821 | 3652 | 100.18 | |||
| 2 | A' | 1204 | 1151 | 50.26 | |||
| 3 | A' | 865 | 827 | 76.09 |
| A | B | C |
|---|---|---|
| 21.81039 | 0.54976 | 0.53624 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.037 | -0.603 | 0.000 |
| O2 | 0.037 | 1.038 | 0.000 |
| H3 | -0.878 | 1.339 | 0.000 |
| S1 | O2 | H3 | |
|---|---|---|---|
| S1 | 1.6405 | 2.1461 | O2 | 1.6405 | 0.9630 | H3 | 2.1461 | 0.9630 |