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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 | -1069.504079 |
| Energy at 298.15K | -1069.505188 |
| HF Energy | -1068.562656 |
| Nuclear repulsion energy | 208.100635 |
| 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 | 759 | ||||
| 2 | A | 585 | 555 | ||||
| 3 | A | 329 | 312 | ||||
| 4 | A | 119 | 113 | ||||
| 5 | B | 652 | 619 | ||||
| 6 | B | 438 | 416 |
| A | B | C |
|---|---|---|
| 0.43480 | 0.07823 | 0.06976 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.339 | 0.610 | 0.827 |
| O2 | -0.339 | -0.610 | 0.827 |
| Cl3 | -0.339 | 1.656 | -0.389 |
| Cl4 | 0.339 | -1.656 | -0.389 |
| O1 | O2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| O1 | 1.3955 | 1.7415 | 2.5723 | O2 | 1.3955 | 2.5723 | 1.7415 | Cl3 | 1.7415 | 2.5723 | 3.3814 | Cl4 | 2.5723 | 1.7415 | 3.3814 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | Cl4 | 109.671 | O2 | O1 | Cl3 | 109.671 |