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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 | -932.582134 |
| Energy at 298.15K | -932.582718 |
| HF Energy | -931.939153 |
| Nuclear repulsion energy | 141.551546 |
| 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' | 1468 | 1394 | 629.65 | |||
| 2 | A' | 498 | 473 | 131.57 | |||
| 3 | A' | 305 | 290 | 5.68 |
| A | B | C |
|---|---|---|
| 1.13289 | 0.15056 | 0.13290 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.682 | -1.142 | 0.000 |
| S2 | 0.000 | 0.795 | 0.000 |
| O3 | 1.449 | 0.836 | 0.000 |
| Cl1 | S2 | O3 | |
|---|---|---|---|
| Cl1 | 2.0539 | 2.9078 | S2 | 2.0539 | 1.4498 | O3 | 2.9078 | 1.4498 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | S2 | O3 | 111.007 |