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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 | -1193.146107 |
| Energy at 298.15K | -1193.146540 |
| HF Energy | -1192.599723 |
| Nuclear repulsion energy | 181.028222 |
| 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 | 588 | 588 | 0.64 | |||
| 2 | A1 | 260 | 260 | 0.59 | |||
| 3 | B2 | 749 | 749 | 5.77 |
| A | B | C |
|---|---|---|
| 0.77808 | 0.09664 | 0.08597 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.672 |
| S2 | 0.000 | 1.652 | -0.336 |
| S3 | 0.000 | -1.652 | -0.336 |
| S1 | S2 | S3 | |
|---|---|---|---|
| S1 | 1.9350 | 1.9350 | S2 | 1.9350 | 3.3033 | S3 | 1.9350 | 3.3033 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | S1 | S3 | 117.198 |