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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1354.960188 |
| Energy at 298.15K | -1354.960372 |
| HF Energy | -1354.363184 |
| Nuclear repulsion energy | 241.255507 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 1141 | 1103 | ||||
| 2 | A1 | 486 | 470 | ||||
| 3 | A1 | 293 | 283 | ||||
| 4 | B1 | 465 | 450 | ||||
| 5 | B2 | 795 | 769 | ||||
| 6 | B2 | 300 | 290 |
| A | B | C |
|---|---|---|
| 0.11478 | 0.11109 | 0.05645 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.140 |
| S2 | 0.000 | 0.000 | 1.770 |
| Cl3 | 0.000 | 1.449 | -0.857 |
| Cl4 | 0.000 | -1.449 | -0.857 |
| C1 | S2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| C1 | 1.6297 | 1.7592 | 1.7592 | S2 | 1.6297 | 3.0002 | 3.0002 | Cl3 | 1.7592 | 3.0002 | 2.8983 | Cl4 | 1.7592 | 3.0002 | 2.8983 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | C1 | Cl3 | 124.537 | S2 | C1 | Cl4 | 124.537 | |
| Cl3 | C1 | Cl4 | 110.926 |