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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 | -1354.991526 |
| Energy at 298.15K | -1354.991712 |
| HF Energy | -1354.376849 |
| Nuclear repulsion energy | 241.717925 |
| 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 | 1120 | 1078 | ||||
| 2 | A1 | 484 | 466 | ||||
| 3 | A1 | 295 | 284 | ||||
| 4 | B1 | 465 | 447 | ||||
| 5 | B2 | 783 | 754 | ||||
| 6 | B2 | 306 | 294 |
| A | B | C |
|---|---|---|
| 0.11466 | 0.11203 | 0.05666 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.141 |
| S2 | 0.000 | 0.000 | 1.762 |
| Cl3 | 0.000 | 1.450 | -0.854 |
| Cl4 | 0.000 | -1.450 | -0.854 |
| C1 | S2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| C1 | 1.6208 | 1.7586 | 1.7586 | S2 | 1.6208 | 2.9909 | 2.9909 | Cl3 | 1.7586 | 2.9909 | 2.8998 | Cl4 | 1.7586 | 2.9909 | 2.8998 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | C1 | Cl3 | 124.465 | S2 | C1 | Cl4 | 124.465 | |
| Cl3 | C1 | Cl4 | 111.069 |