| |
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 | -41.760034 |
| Energy at 298.15K | -41.760932 |
| HF Energy | -41.257488 |
| Nuclear repulsion energy | 33.403264 |
| 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 | 1139 | 1139 | 27.16 | |||
| 2 | A1 | 505 | 505 | 36.98 | |||
| 3 | B2 | 1325 | 1325 | 184.88 |
| A | B | C |
|---|---|---|
| 1.86428 | 0.32890 | 0.27958 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.376 |
| O2 | 0.000 | 1.266 | -0.376 |
| O3 | 0.000 | -1.266 | -0.376 |
| S1 | O2 | O3 | |
|---|---|---|---|
| S1 | 1.4723 | 1.4723 | O2 | 1.4723 | 2.5316 | O3 | 1.4723 | 2.5316 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | O3 | 118.572 |