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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 | -1193.262578 |
| Energy at 298.15K | -1193.263022 |
| HF Energy | -1192.600447 |
| Nuclear repulsion energy | 181.716291 |
| 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 | 598 | 598 | 0.68 | |||
| 2 | A1 | 261 | 261 | 0.59 | |||
| 3 | B2 | 759 | 759 | 8.16 |
| A | B | C |
|---|---|---|
| 0.78481 | 0.09735 | 0.08661 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.669 |
| S2 | 0.000 | 1.646 | -0.335 |
| S3 | 0.000 | -1.646 | -0.335 |
| S1 | S2 | S3 | |
|---|---|---|---|
| S1 | 1.9276 | 1.9276 | S2 | 1.9276 | 3.2912 | S3 | 1.9276 | 3.2912 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | S1 | S3 | 117.231 |