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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 | -1317.167204 |
| Energy at 298.15K | -1317.167558 |
| HF Energy | -1316.565498 |
| Nuclear repulsion energy | 189.848326 |
| 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 | 533 | 510 | 9.20 | |||
| 2 | A1 | 208 | 199 | 0.41 | |||
| 3 | B2 | 535 | 511 | 57.64 |
| A | B | C |
|---|---|---|
| 0.47137 | 0.09617 | 0.07988 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.864 |
| Cl2 | 0.000 | 1.581 | -0.407 |
| Cl3 | 0.000 | -1.581 | -0.407 |
| S1 | Cl2 | Cl3 | |
|---|---|---|---|
| S1 | 2.0283 | 2.0283 | Cl2 | 2.0283 | 3.1620 | Cl3 | 2.0283 | 3.1620 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | Cl3 | 102.425 |