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 | -124.556582 |
Energy at 298.15K | |
HF Energy | -124.477121 |
Nuclear repulsion energy | 18.679777 |
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 | 1404 | 1332 | 129.09 | 5.23 | 0.39 | 0.57 |
B |
---|
1.48822 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.820 |
F2 | 0.000 | 0.000 | 0.455 |
B1 | F2 | |
---|---|---|
B1 | 1.2748 | F2 | 1.2748 |