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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 | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -5214.960433 |
| Energy at 298.15K | -5214.966559 |
| HF Energy | -5214.502057 |
| Nuclear repulsion energy | 362.890061 |
| 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 | 504 | 483 | ||||
| 2 | A1 | 179 | 172 | ||||
| 3 | B2 | 589 | 565 |
| A | B | C |
|---|---|---|
| 1.02494 | 0.04339 | 0.04163 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.955 |
| Br2 | 0.000 | 1.569 | -0.109 |
| Br3 | 0.000 | -1.569 | -0.109 |
| O1 | Br2 | Br3 | |
|---|---|---|---|
| O1 | 1.8958 | 1.8958 | Br2 | 1.8958 | 3.1379 | Br3 | 1.8958 | 3.1379 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | O1 | Br3 | 111.704 |