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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 | -796.564948 |
| Energy at 298.15K | -796.566995 |
| HF Energy | -796.229329 |
| Nuclear repulsion energy | 82.794708 |
| 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 | 2652 | 2652 | ||||
| 2 | A | 877 | 877 | ||||
| 3 | A | 485 | 485 | ||||
| 4 | A | 415 | 415 | ||||
| 5 | B | 2654 | 2654 | ||||
| 6 | B | 872 | 872 |
| A | B | C |
|---|---|---|
| 4.76673 | 0.21910 | 0.21897 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 1.062 | -0.056 |
| S2 | 0.000 | -1.062 | -0.056 |
| H3 | 0.963 | 1.230 | 0.890 |
| H4 | -0.963 | -1.230 | 0.890 |
| S1 | S2 | H3 | H4 | |
|---|---|---|---|---|
| S1 | 2.1232 | 1.3597 | 2.6593 | S2 | 2.1232 | 2.6593 | 1.3597 | H3 | 1.3597 | 2.6593 | 3.1241 | H4 | 2.6593 | 1.3597 | 3.1241 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H4 | 97.115 | S2 | S1 | H3 | 97.115 |