| |
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 | -1063.675117 |
| Energy at 298.15K | -1063.675886 |
| HF Energy | -1063.243393 |
| Nuclear repulsion energy | 192.392236 |
| 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 | 736 | 721 | ||||
| 2 | A | 528 | 516 | ||||
| 3 | A | 264 | 258 | ||||
| 4 | A | 100 | 98 | ||||
| 5 | B | 540 | 528 | ||||
| 6 | B | 348 | 341 |
| A | B | C |
|---|---|---|
| 0.35545 | 0.06832 | 0.06070 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.388 | 0.645 | 0.909 |
| O2 | -0.388 | -0.645 | 0.909 |
| Cl3 | -0.388 | 1.766 | -0.428 |
| Cl4 | 0.388 | -1.766 | -0.428 |
| O1 | O2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| O1 | 1.5057 | 1.9093 | 2.7565 | O2 | 1.5057 | 2.7565 | 1.9093 | Cl3 | 1.9093 | 2.7565 | 3.6160 | Cl4 | 2.7565 | 1.9093 | 3.6160 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | Cl4 | 107.048 | O2 | O1 | Cl3 | 107.048 |