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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 | -932.311532 |
| Energy at 298.15K | -932.312064 |
| HF Energy | -931.857438 |
| Nuclear repulsion energy | 138.993032 |
| 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' | 1570 | 1492 | 753.15 | |||
| 2 | A' | 463 | 440 | 154.69 | |||
| 3 | A' | 286 | 272 | 12.12 |
| A | B | C |
|---|---|---|
| 1.15687 | 0.14206 | 0.12653 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.679 | -1.191 | 0.000 |
| S2 | 0.000 | 0.814 | 0.000 |
| O3 | 1.443 | 0.903 | 0.000 |
| Cl1 | S2 | O3 | |
|---|---|---|---|
| Cl1 | 2.1167 | 2.9815 | S2 | 2.1167 | 1.4456 | O3 | 2.9815 | 1.4456 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | S2 | O3 | 112.265 |