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 | -2660.730817 |
Energy at 298.15K | |
HF Energy | -2660.644433 |
Nuclear repulsion energy | 92.677870 |
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 | 694 | 694 | 5.14 | 8.89 | 0.36 | 0.53 |
B |
---|
0.34032 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.368 |
F2 | 0.000 | 0.000 | -1.431 |
Br1 | F2 | |
---|---|---|
Br1 | 1.7986 | F2 | 1.7986 |