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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 | -540.234567 |
| Energy at 298.15K | |
| HF Energy | -539.719079 |
| Nuclear repulsion energy | 106.013764 |
| 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 | 848 | 848 | ||||
| 2 | A1 | 353 | 353 | ||||
| 3 | B2 | 824 | 824 |
| A | B | C |
|---|---|---|
| 0.88374 | 0.29757 | 0.22262 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.577 |
| F2 | 0.000 | 1.221 | -0.481 |
| F3 | 0.000 | -1.221 | -0.481 |
| P1 | F2 | F3 | |
|---|---|---|---|
| P1 | 1.6152 | 1.6152 | F2 | 1.6152 | 2.4421 | F3 | 1.6152 | 2.4421 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | P1 | F3 | 98.221 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | P | 0.734 | |||
| 2 | F | -0.367 | |||
| 3 | F | -0.367 |
| 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> | 50.390 |
|---|---|
| (<r2>)1/2 | 7.099 |