| |
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 | -162.641772 |
| Energy at 298.15K | -162.645141 |
| HF Energy | -162.316655 |
| Nuclear repulsion energy | 44.377762 |
| 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 | 758 | 730 | 14.05 | |||
| 2 | A1 | 277 | 267 | 24.86 | |||
| 3 | B2 | 557 | 537 | 175.29 |
| A | B | C |
|---|---|---|
| 0.71367 | 0.23985 | 0.17952 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Br1 | 0.000 | 0.000 | 0.320 |
| O2 | 0.000 | 1.482 | -0.699 |
| O3 | 0.000 | -1.482 | -0.699 |
| Br1 | O2 | O3 | |
|---|---|---|---|
| Br1 | 1.7985 | 1.7985 | O2 | 1.7985 | 2.9645 | O3 | 1.7985 | 2.9645 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | Br1 | O3 | 111.002 |