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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 | -1705.920897 |
| Energy at 298.15K | -1705.920695 |
| HF Energy | -1705.657367 |
| Nuclear repulsion energy | 297.291737 |
| 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 | 379 | 368 | ||||
| 2 | A | 362 | 351 | ||||
| 3 | A | 135 | 131 | ||||
| 4 | A | 63 | 61 | ||||
| 5 | B | 382 | 370 | ||||
| 6 | B | 162 | 158 |
| A | B | C |
|---|---|---|
| 0.13609 | 0.03787 | 0.03363 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.774 | 0.821 | 0.846 |
| S2 | -0.774 | -0.821 | 0.846 |
| Cl3 | 0.000 | 2.281 | -0.796 |
| Cl4 | 0.000 | -2.281 | -0.796 |
| S1 | S2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| S1 | 2.2561 | 2.3290 | 3.5934 | S2 | 2.2561 | 3.5934 | 2.3290 | Cl3 | 2.3290 | 3.5934 | 4.5611 | Cl4 | 3.5934 | 2.3290 | 4.5611 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | Cl4 | 103.194 | S2 | S1 | Cl3 | 103.194 |