| |
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 | -473.419926 |
| Energy at 298.15K | |
| HF Energy | -472.980221 |
| Nuclear repulsion energy | 49.284057 |
| 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' | 3745 | 3644 | ||||
| 2 | A' | 1172 | 1141 | ||||
| 3 | A' | 834 | 812 |
| A | B | C |
|---|---|---|
| 21.33992 | 0.54214 | 0.52871 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.037 | -0.607 | 0.000 |
| O2 | 0.037 | 1.046 | 0.000 |
| H3 | -0.887 | 1.335 | 0.000 |
| S1 | O2 | H3 | |
|---|---|---|---|
| S1 | 1.6530 | 2.1508 | O2 | 1.6530 | 0.9684 | H3 | 2.1508 | 0.9684 |