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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 | -796.562193 |
| Energy at 298.15K | -796.564250 |
| HF Energy | -796.229492 |
| Nuclear repulsion energy | 82.956133 |
| 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 | 2687 | 2625 | ||||
| 2 | A | 930 | 908 | ||||
| 3 | A | 517 | 505 | ||||
| 4 | A | 440 | 429 | ||||
| 5 | B | 2688 | 2626 | ||||
| 6 | B | 929 | 907 |
| A | B | C |
|---|---|---|
| 4.77892 | 0.22001 | 0.21989 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 1.059 | -0.056 |
| S2 | 0.000 | -1.059 | -0.056 |
| H3 | 0.962 | 1.228 | 0.888 |
| H4 | -0.962 | -1.228 | 0.888 |
| S1 | S2 | H3 | H4 | |
|---|---|---|---|---|
| S1 | 2.1187 | 1.3580 | 2.6549 | S2 | 2.1187 | 2.6549 | 1.3580 | H3 | 1.3580 | 2.6549 | 3.1197 | H4 | 2.6549 | 1.3580 | 3.1197 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H4 | 97.140 | S2 | S1 | H3 | 97.140 |