| |
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 | -1317.039557 |
| Energy at 298.15K | -1317.039942 |
| HF Energy | -1316.465636 |
| Nuclear repulsion energy | 191.632269 |
| 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 | 556 | 522 | 11.43 | |||
| 2 | A1 | 213 | 200 | 0.48 | |||
| 3 | B2 | 556 | 523 | 68.83 |
| A | B | C |
|---|---|---|
| 0.48594 | 0.09752 | 0.08122 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.857 |
| Cl2 | 0.000 | 1.573 | -0.403 |
| Cl3 | 0.000 | -1.573 | -0.403 |
| S1 | Cl2 | Cl3 | |
|---|---|---|---|
| S1 | 2.0152 | 2.0152 | Cl2 | 2.0152 | 3.1459 | Cl3 | 2.0152 | 3.1459 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | Cl3 | 102.616 |