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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 | 2B1 |
| hartrees | |
|---|---|
| Energy at 0K | -2719.869354 |
| Energy at 298.15K | |
| HF Energy | -2719.335019 |
| Nuclear repulsion energy | 189.023413 |
| 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 | 893 | 893 | ||||
| 2 | A1 | 327 | 327 | ||||
| 3 | B2 | 855 | 855 |
| A | B | C |
|---|---|---|
| 0.95336 | 0.26055 | 0.20462 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Br1 | 0.000 | 0.000 | 0.277 |
| O2 | 0.000 | 1.422 | -0.605 |
| O3 | 0.000 | -1.422 | -0.605 |
| Br1 | O2 | O3 | |
|---|---|---|---|
| Br1 | 1.6731 | 1.6731 | O2 | 1.6731 | 2.8443 | O3 | 1.6731 | 2.8443 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | Br1 | O3 | 116.424 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Br | 1.088 | |||
| 2 | O | -0.544 | |||
| 3 | O | -0.544 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 59.466 |
|---|---|
| (<r2>)1/2 | 7.711 |