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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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -3169.246167 |
Energy at 298.15K | -3169.249673 |
HF Energy | -3169.098431 |
Nuclear repulsion energy | 122.607756 |
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 | 226 | 214 | 33.99 |
B |
---|
0.07845 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
K1 | 0.000 | 0.000 | -1.865 |
Br2 | 0.000 | 0.000 | 1.012 |
K1 | Br2 | |
---|---|---|
K1 | 2.8768 | Br2 | 2.8768 |