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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 | -473.357013 |
| Energy at 298.15K | |
| HF Energy | -472.981390 |
| Nuclear repulsion energy | 50.237338 |
| 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' | 3940 | 3940 | 113.14 | |||
| 2 | A' | 1237 | 1237 | 53.80 | |||
| 3 | A' | 907 | 907 | 87.08 |
| A | B | C |
|---|---|---|
| 22.29282 | 0.56367 | 0.54977 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.036 | -0.595 | 0.000 |
| O2 | 0.036 | 1.024 | 0.000 |
| H3 | -0.869 | 1.329 | 0.000 |
| S1 | O2 | H3 | |
|---|---|---|---|
| S1 | 1.6195 | 2.1269 | O2 | 1.6195 | 0.9553 | H3 | 2.1269 | 0.9553 |