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 | C*V | 2Π |
hartrees | |
---|---|
Energy at 0K | -2646.502533 |
Energy at 298.15K | |
HF Energy | -2646.359502 |
Nuclear repulsion energy | 87.099164 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 791 | 791 | 3.98 | 14.97 | 0.22 | 0.37 |
B |
---|
0.43800 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.316 |
O2 | 0.000 | 0.000 | -1.385 |
Br1 | O2 | |
---|---|---|
Br1 | 1.7012 | O2 | 1.7012 |