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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 | -1316.800327 |
| Energy at 298.15K | -1316.800700 |
| HF Energy | -1316.435147 |
| Nuclear repulsion energy | 189.944241 |
| 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 | 545 | 504 | 14.64 | |||
| 2 | A1 | 217 | 201 | 1.28 | |||
| 3 | B2 | 551 | 509 | 60.11 |
| A | B | C |
|---|---|---|
| 0.47845 | 0.09572 | 0.07976 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.862 |
| Cl2 | 0.000 | 1.587 | -0.406 |
| Cl3 | 0.000 | -1.587 | -0.406 |
| S1 | Cl2 | Cl3 | |
|---|---|---|---|
| S1 | 2.0307 | 2.0307 | Cl2 | 2.0307 | 3.1737 | Cl3 | 2.0307 | 3.1737 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | Cl3 | 102.781 |