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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -869.919324 |
| Energy at 298.15K | |
| HF Energy | -869.629512 |
| Nuclear repulsion energy | 128.456224 |
| 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' | 1094 | 1049 | 10.17 | |||
| 2 | A' | 603 | 578 | 0.97 | |||
| 3 | A' | 305 | 292 | 11.20 |
| A | B | C |
|---|---|---|
| 0.95174 | 0.14572 | 0.12637 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.634 | 0.732 | 0.000 |
| S2 | 0.000 | 0.775 | 0.000 |
| S3 | -0.817 | -1.141 | 0.000 |
| O1 | S2 | S3 | |
|---|---|---|---|
| O1 | 1.6345 | 3.0842 | S2 | 1.6345 | 2.0824 | S3 | 3.0842 | 2.0824 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | S2 | S3 | 111.583 |