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 | -24.629922 |
Energy at 298.15K | |
HF Energy | -24.442418 |
Nuclear repulsion energy | 3.975468 |
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 | 4072 | 3880 | 99.25 | 33.20 | 0.36 | 0.53 |
B |
---|
20.28792 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.000 | 0.000 | 0.093 |
H2 | 0.000 | 0.000 | -0.839 |
F1 | H2 | |
---|---|---|
F1 | 0.9318 | H2 | 0.9318 |
Electronic state