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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 | -41.328595 |
| Energy at 298.15K | -41.329339 |
| HF Energy | -41.027654 |
| Nuclear repulsion energy | 30.681016 |
| 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 | 917 | 845 | 2.65 | |||
| 2 | A1 | 399 | 367 | 32.97 | |||
| 3 | B2 | 1057 | 975 | 55.89 |
| A | B | C |
|---|---|---|
| 1.28418 | 0.29394 | 0.23919 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.453 |
| O2 | 0.000 | 1.339 | -0.453 |
| O3 | 0.000 | -1.339 | -0.453 |
| S1 | O2 | O3 | |
|---|---|---|---|
| S1 | 1.6167 | 1.6167 | O2 | 1.6167 | 2.6779 | O3 | 1.6167 | 2.6779 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | O3 | 111.828 |