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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -1714.516093 |
| Energy at 298.15K | -1714.516417 |
| HF Energy | -1713.947881 |
| Nuclear repulsion energy | 329.301590 |
| 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 | 526 | 503 | ||||
| 2 | A | 452 | 432 | ||||
| 3 | A | 200 | 191 | ||||
| 4 | A | 94 | 90 | ||||
| 5 | B | 444 | 424 | ||||
| 6 | B | 238 | 227 |
| A | B | C |
|---|---|---|
| 0.17822 | 0.04481 | 0.03974 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.641 | 0.763 | 0.753 |
| S2 | -0.641 | -0.763 | 0.753 |
| Cl3 | 0.000 | 2.114 | -0.708 |
| Cl4 | 0.000 | -2.114 | -0.708 |
| S1 | S2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| S1 | 1.9935 | 2.0907 | 3.2904 | S2 | 1.9935 | 3.2904 | 2.0907 | Cl3 | 2.0907 | 3.2904 | 4.2286 | Cl4 | 3.2904 | 2.0907 | 4.2286 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | Cl4 | 107.320 | S2 | S1 | Cl3 | 107.320 |