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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -540.192595 |
Energy at 298.15K | |
HF Energy | -539.684254 |
Nuclear repulsion energy | 106.660193 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 854 | 854 | ||||
2 | A1 | 357 | 357 | ||||
3 | B2 | 840 | 840 |
A | B | C |
---|---|---|
0.91518 | 0.29751 | 0.22452 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.567 |
F2 | 0.000 | 1.221 | -0.472 |
F3 | 0.000 | -1.221 | -0.472 |
P1 | F2 | F3 | |
---|---|---|---|
P1 | 1.6033 | 1.6033 | F2 | 1.6033 | 2.4423 | F3 | 1.6033 | 2.4423 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 99.217 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | P | 0.938 | |||
2 | F | -0.469 | |||
3 | F | -0.469 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 50.094 |
---|---|
(<r2>)1/2 | 7.078 |