| |
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 | -2723.050891 |
| Energy at 298.15K | |
| HF Energy | -2722.027909 |
| Nuclear repulsion energy | 193.205194 |
| 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 | 828 | 828 | ||||
| 2 | A1 | 326 | 326 | ||||
| 3 | B2 | 886 | 886 |
| A | B | C |
|---|---|---|
| 0.92665 | 0.27954 | 0.21476 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Br1 | 0.000 | 0.000 | 0.280 |
| O2 | 0.000 | 1.373 | -0.614 |
| O3 | 0.000 | -1.373 | -0.614 |
| Br1 | O2 | O3 | |
|---|---|---|---|
| Br1 | 1.6384 | 1.6384 | O2 | 1.6384 | 2.7460 | O3 | 1.6384 | 2.7460 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | Br1 | O3 | 113.862 |