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 | -213.908188 |
Energy at 298.15K | -213.907918 |
HF Energy | -213.630629 |
Nuclear repulsion energy | 42.087080 |
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 | 700 | 670 | 0.00 | |||
2 | Σu | 1601 | 1531 | 251.13 | |||
3 | Πu | 298 | 285 | 175.28 | |||
3 | Πu | 298 | 285 | 175.28 |
B |
---|
0.22174 |
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 | 1.415 |
F3 | 0.000 | 0.000 | -1.415 |
Be1 | F2 | F3 | |
---|---|---|---|
Be1 | 1.4145 | 1.4145 | F2 | 1.4145 | 2.8290 | F3 | 1.4145 | 2.8290 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Be1 | F3 | 180.000 |