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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 | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -796.034890 |
| Energy at 298.15K | -796.035826 |
| HF Energy | -795.670816 |
| Nuclear repulsion energy | 77.891078 |
| 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' | 2662 | 2547 | 1.05 | |||
| 2 | A' | 930 | 890 | 0.82 | |||
| 3 | A' | 595 | 570 | 6.99 |
| A | B | C |
|---|---|---|
| 9.94251 | 0.26183 | 0.25511 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.040 | 1.029 | 0.000 |
| S2 | 0.040 | -0.954 | 0.000 |
| H3 | -1.283 | -1.203 | 0.000 |
| S1 | S2 | H3 | |
|---|---|---|---|
| S1 | 1.9823 | 2.5944 | S2 | 1.9823 | 1.3467 | H3 | 2.5944 | 1.3467 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H3 | 100.663 |