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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 | -473.288344 |
| Energy at 298.15K | |
| HF Energy | -472.946391 |
| Nuclear repulsion energy | 49.140898 |
| 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' | 3818 | 3702 | ||||
| 2 | A' | 1162 | 1127 | ||||
| 3 | A' | 815 | 791 |
| A | B | C |
|---|---|---|
| 21.42978 | 0.53820 | 0.52502 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.037 | -0.609 | 0.000 |
| O2 | 0.037 | 1.051 | 0.000 |
| H3 | -0.885 | 1.334 | 0.000 |
| S1 | O2 | H3 | |
|---|---|---|---|
| S1 | 1.6596 | 2.1502 | O2 | 1.6596 | 0.9644 | H3 | 2.1502 | 0.9644 |