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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -547.322584 |
| Energy at 298.15K | -547.323128 |
| HF Energy | -546.926383 |
| Nuclear repulsion energy | 94.670948 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 790 | 761 | 0.21 | |||
| 2 | A1 | 364 | 351 | 25.15 | |||
| 3 | B2 | 638 | 615 | 186.33 |
| A | B | C |
|---|---|---|
| 1.31156 | 0.27735 | 0.22894 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.448 |
| O2 | 0.000 | 1.378 | -0.448 |
| O3 | 0.000 | -1.378 | -0.448 |
| S1 | O2 | O3 | |
|---|---|---|---|
| S1 | 1.6443 | 1.6443 | O2 | 1.6443 | 2.7568 | O3 | 1.6443 | 2.7568 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | O3 | 113.918 |