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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 | -933.015419 |
| Energy at 298.15K | |
| HF Energy | -932.925816 |
| Nuclear repulsion energy | 126.474582 |
| 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' | 980 | 980 | 91.76 | |||
| 2 | A' | 422 | 422 | 74.20 | |||
| 3 | A' | 227 | 227 | 3.45 |
| A | B | C |
|---|---|---|
| 0.87859 | 0.12100 | 0.10635 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.760 | -1.279 | 0.000 |
| S2 | 0.000 | 0.904 | 0.000 |
| O3 | 1.616 | 0.911 | 0.000 |
| Cl1 | S2 | O3 | |
|---|---|---|---|
| Cl1 | 2.3111 | 3.2310 | S2 | 2.3111 | 1.6158 | O3 | 3.2310 | 1.6158 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | S2 | O3 | 109.456 |