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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -199.405661 |
Energy at 298.15K | |
HF Energy | -199.262735 |
Nuclear repulsion energy | 30.327153 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 977 | 977 | 0.00 | 8.20 | 0.19 | 0.32 |
B |
---|
0.88838 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.000 | 0.000 | 0.707 |
F2 | 0.000 | 0.000 | -0.707 |
F1 | F2 | |
---|---|---|
F1 | 1.4134 | F2 | 1.4134 |