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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -796.546298 |
| Energy at 298.15K | -796.548385 |
| HF Energy | -796.230896 |
| Nuclear repulsion energy | 83.645820 |
| 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 | 2711 | 2610 | ||||
| 2 | A | 905 | 872 | ||||
| 3 | A | 509 | 490 | ||||
| 4 | A | 424 | 409 | ||||
| 5 | B | 2712 | 2611 | ||||
| 6 | B | 904 | 870 |
| A | B | C |
|---|---|---|
| 4.89314 | 0.22346 | 0.22346 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 1.051 | -0.055 |
| S2 | 0.000 | -1.051 | -0.055 |
| H3 | 0.945 | 1.232 | 0.884 |
| H4 | -0.945 | -1.232 | 0.884 |
| S1 | S2 | H3 | H4 | |
|---|---|---|---|---|
| S1 | 2.1012 | 1.3443 | 2.6430 | S2 | 2.1012 | 2.6430 | 1.3443 | H3 | 1.3443 | 2.6430 | 3.1053 | H4 | 2.6430 | 1.3443 | 3.1053 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H4 | 97.763 | S2 | S1 | H3 | 97.763 |