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 | C*V | 2Σ |
hartrees | |
---|---|
Energy at 0K | -114.523686 |
Energy at 298.15K | -114.522780 |
HF Energy | -114.457441 |
Nuclear repulsion energy | 13.733597 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 1219 | 1161 | 131.65 |
B |
---|
1.43329 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Be1 | 0.000 | 0.000 | -0.960 |
F2 | 0.000 | 0.000 | 0.427 |
Be1 | F2 | |
---|---|---|
Be1 | 1.3871 | F2 | 1.3871 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Be | 0.340 | |||
2 | F | -0.340 |
x | y | z | |
---|---|---|---|
x | 4.175 | 0.000 | 0.000 |
y | 0.000 | 4.175 | 0.000 |
z | 0.000 | 0.000 | 3.134 |
<r2> | 12.058 |
---|---|
(<r2>)1/2 | 3.472 |