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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 | -1317.174853 |
| Energy at 298.15K | -1317.175313 |
| HF Energy | -1316.570250 |
| Nuclear repulsion energy | 190.737422 |
| 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 | 536 | 536 | 9.49 | |||
| 2 | A1 | 210 | 210 | 0.41 | |||
| 3 | B2 | 539 | 539 | 58.92 |
| A | B | C |
|---|---|---|
| 0.47816 | 0.09688 | 0.08056 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.862 |
| Cl2 | 0.000 | 1.577 | -0.406 |
| Cl3 | 0.000 | -1.577 | -0.406 |
| S1 | Cl2 | Cl3 | |
|---|---|---|---|
| S1 | 2.0236 | 2.0236 | Cl2 | 2.0236 | 3.1547 | Cl3 | 2.0236 | 3.1547 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | Cl3 | 102.428 |