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 | 1Σ+ |
hartrees | |
---|---|
Energy at 0K | -559.771775 |
Energy at 298.15K | -559.771772 |
HF Energy | -559.657395 |
Nuclear repulsion energy | 48.254534 |
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 | 731 | 731 | 11.67 |
B |
---|
0.48643 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | 0.000 | 0.000 | -1.097 |
Cl2 | 0.000 | 0.000 | 0.581 |
F1 | Cl2 | |
---|---|---|
F1 | 1.6779 | Cl2 | 1.6779 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | F | -0.297 | |||
2 | Cl | 0.297 |
x | y | z | |
---|---|---|---|
x | 0.855 | 0.000 | 0.000 |
y | 0.000 | 0.855 | 0.000 |
z | 0.000 | 0.000 | 2.568 |
<r2> | 27.244 |
---|---|
(<r2>)1/2 | 5.220 |