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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 | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -1254.867200 |
| Energy at 298.15K | -1254.867486 |
| HF Energy | -1254.476433 |
| Nuclear repulsion energy | 183.056259 |
| 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' | 627 | 594 | 9.74 | |||
| 2 | A' | 455 | 430 | 71.57 | |||
| 3 | A' | 220 | 208 | 2.76 |
| A | B | C |
|---|---|---|
| 0.58201 | 0.09352 | 0.08057 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -1.577 | -0.580 | 0.000 |
| S2 | 0.000 | 0.787 | 0.000 |
| S3 | 1.676 | -0.171 | 0.000 |
| Cl1 | S2 | S3 | |
|---|---|---|---|
| Cl1 | 2.0869 | 3.2785 | S2 | 2.0869 | 1.9302 | S3 | 3.2785 | 1.9302 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | S2 | S3 | 109.336 |
Electronic state