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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 | -791.804310 |
| Energy at 298.15K | -791.805054 |
| HF Energy | -791.678902 |
| Nuclear repulsion energy | 68.672409 |
| 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' | 2323 | 2252 | 28.33 | |||
| 2 | A' | 786 | 761 | 0.40 | |||
| 3 | A' | 404 | 391 | 3.48 |
| A | B | C |
|---|---|---|
| 9.19190 | 0.19958 | 0.19533 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.042 | 1.177 | 0.000 |
| S2 | 0.042 | -1.097 | 0.000 |
| H3 | -1.333 | -1.286 | 0.000 |
| S1 | S2 | H3 | |
|---|---|---|---|
| S1 | 2.2743 | 2.8206 | S2 | 2.2743 | 1.3871 | H3 | 2.8206 | 1.3871 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | H3 | 97.831 |