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 | -213.436314 |
Energy at 298.15K | -213.436011 |
HF Energy | -213.436314 |
Nuclear repulsion energy | 43.070174 |
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 | 782 | 754 | 0.00 | |||
2 | Σu | 1746 | 1685 | 159.67 | |||
3 | Πu | 270 | 260 | 120.52 | |||
3 | Πu | 270 | 260 | 120.52 |
B |
---|
0.23222 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Be1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 0.000 | 1.382 |
F3 | 0.000 | 0.000 | -1.382 |
Be1 | F2 | F3 | |
---|---|---|---|
Be1 | 1.3822 | 1.3822 | F2 | 1.3822 | 2.7644 | F3 | 1.3822 | 2.7644 |