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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 | -1316.847101 |
| Energy at 298.15K | -1316.847429 |
| HF Energy | -1316.434849 |
| Nuclear repulsion energy | 188.848245 |
| 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 | 523 | 491 | 12.55 | |||
| 2 | A1 | 209 | 196 | 1.14 | |||
| 3 | B2 | 526 | 493 | 54.89 |
| A | B | C |
|---|---|---|
| 0.47444 | 0.09450 | 0.07880 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.865 |
| Cl2 | 0.000 | 1.597 | -0.407 |
| Cl3 | 0.000 | -1.597 | -0.407 |
| S1 | Cl2 | Cl3 | |
|---|---|---|---|
| S1 | 2.0421 | 2.0421 | Cl2 | 2.0421 | 3.1942 | Cl3 | 2.0421 | 3.1942 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | Cl3 | 102.905 |