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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 | -2722.778620 |
| Energy at 298.15K | |
| HF Energy | -2722.010129 |
| Nuclear repulsion energy | 196.461982 |
| 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 | 923 | 860 | 6.02 | |||
| 2 | A1 | 363 | 338 | 20.44 | |||
| 3 | B2 | 1010 | 941 | 392.42 |
| A | B | C |
|---|---|---|
| 0.93809 | 0.29145 | 0.22236 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Br1 | 0.000 | 0.000 | 0.279 |
| O2 | 0.000 | 1.345 | -0.610 |
| O3 | 0.000 | -1.345 | -0.610 |
| Br1 | O2 | O3 | |
|---|---|---|---|
| Br1 | 1.6117 | 1.6117 | O2 | 1.6117 | 2.6893 | O3 | 1.6117 | 2.6893 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | Br1 | O3 | 113.089 |