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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 | -1069.502698 |
| Energy at 298.15K | -1069.503821 |
| HF Energy | -1068.563088 |
| Nuclear repulsion energy | 208.404652 |
| 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 | 800 | 779 | ||||
| 2 | A | 595 | 580 | ||||
| 3 | A | 331 | 323 | ||||
| 4 | A | 119 | 116 | ||||
| 5 | B | 658 | 641 | ||||
| 6 | B | 441 | 430 |
| A | B | C |
|---|---|---|
| 0.43593 | 0.07848 | 0.07001 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.339 | 0.610 | 0.825 |
| O2 | -0.339 | -0.610 | 0.825 |
| Cl3 | -0.339 | 1.653 | -0.388 |
| Cl4 | 0.339 | -1.653 | -0.388 |
| O1 | O2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| O1 | 1.3968 | 1.7381 | 2.5686 | O2 | 1.3968 | 2.5686 | 1.7381 | Cl3 | 1.7381 | 2.5686 | 3.3752 | Cl4 | 2.5686 | 1.7381 | 3.3752 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | Cl4 | 109.558 | O2 | O1 | Cl3 | 109.558 |