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 | -214.158488 |
Energy at 298.15K | -214.158361 |
HF Energy | -213.736712 |
Nuclear repulsion energy | 43.186780 |
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 | 734 | 679 | 0.00 | |||
2 | Σu | 1597 | 1478 | 355.51 | |||
3 | Πu | 354 | 327 | 176.58 | |||
3 | Πu | 354 | 327 | 176.58 |
B |
---|
0.23348 |
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 | 1.378 |
F3 | 0.000 | 0.000 | -1.378 |
Be1 | F2 | F3 | |
---|---|---|---|
Be1 | 1.3785 | 1.3785 | F2 | 1.3785 | 2.7570 | F3 | 1.3785 | 2.7570 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Be1 | F3 | 180.000 |