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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 | -1069.145863 |
| Energy at 298.15K | -1069.146894 |
| HF Energy | -1068.419804 |
| Nuclear repulsion energy | 205.521714 |
| 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 | 757 | 728 | ||||
| 2 | A | 576 | 553 | ||||
| 3 | A | 317 | 305 | ||||
| 4 | A | 121 | 116 | ||||
| 5 | B | 635 | 611 | ||||
| 6 | B | 426 | 409 |
| A | B | C |
|---|---|---|
| 0.42436 | 0.07630 | 0.06811 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.346 | 0.616 | 0.836 |
| O2 | -0.346 | -0.616 | 0.836 |
| Cl3 | -0.346 | 1.677 | -0.393 |
| Cl4 | 0.346 | -1.677 | -0.393 |
| O1 | O2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| O1 | 1.4133 | 1.7648 | 2.6012 | O2 | 1.4133 | 2.6012 | 1.7648 | Cl3 | 1.7648 | 2.6012 | 3.4239 | Cl4 | 2.6012 | 1.7648 | 3.4239 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | Cl4 | 109.371 | O2 | O1 | Cl3 | 109.371 |