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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 | CS | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -927.432220 |
| Energy at 298.15K | -927.432797 |
| HF Energy | -927.227644 |
| Nuclear repulsion energy | 129.412443 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 776 | 741 | 526.48 | |||
| 2 | A' | 757 | 722 | 124.81 | |||
| 3 | A' | 267 | 255 | 3.96 |
| A | B | C |
|---|---|---|
| 0.83371 | 0.13138 | 0.11349 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.762 | -1.208 | 0.000 |
| S2 | 0.000 | 0.888 | 0.000 |
| O3 | 1.620 | 0.792 | 0.000 |
| Cl1 | S2 | O3 | |
|---|---|---|---|
| Cl1 | 2.2301 | 3.1105 | S2 | 2.2301 | 1.6231 | O3 | 3.1105 | 1.6231 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | S2 | O3 | 106.594 |