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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 | -1311.751014 |
| Energy at 298.15K | -1311.751133 |
| HF Energy | -1311.751014 |
| Nuclear repulsion energy | 173.147564 |
| 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 | 447 | 431 | 6.40 | |||
| 2 | A1 | 151 | 145 | 0.81 | |||
| 3 | B2 | 441 | 425 | 40.00 |
| A | B | C |
|---|---|---|
| 0.38808 | 0.08034 | 0.06656 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.957 |
| Cl2 | 0.000 | 1.732 | -0.450 |
| Cl3 | 0.000 | -1.732 | -0.450 |
| S1 | Cl2 | Cl3 | |
|---|---|---|---|
| S1 | 2.2316 | 2.2316 | Cl2 | 2.2316 | 3.4642 | Cl3 | 2.2316 | 3.4642 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | Cl3 | 101.823 |