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 | -24.547897 |
Energy at 298.15K | -24.547885 |
HF Energy | -24.423950 |
Nuclear repulsion energy | 3.923930 |
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 | 3847 | 3628 | 27.28 |
B |
---|
19.76531 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.000 | 0.000 | 0.094 |
H2 | 0.000 | 0.000 | -0.850 |
F1 | H2 | |
---|---|---|
F1 | 0.9440 | H2 | 0.9440 |