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 | -214.200075 |
Energy at 298.15K | -214.200068 |
HF Energy | -213.753137 |
Nuclear repulsion energy | 43.010632 |
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 | 728 | 694 | 0.00 | |||
2 | Σu | 1625 | 1551 | 418.40 | |||
3 | Πu | 411 | 393 | 179.80 | |||
3 | Πu | 411 | 393 | 179.80 |
B |
---|
0.23158 |
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 | 1.384 |
F3 | 0.000 | 0.000 | -1.384 |
Be1 | F2 | F3 | |
---|---|---|---|
Be1 | 1.3841 | 1.3841 | F2 | 1.3841 | 2.7683 | F3 | 1.3841 | 2.7683 |