Vibrational Frequencies calculated at PBEPBE/TZVP
| 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 |
792 |
783 |
108.96 |
8.71 |
0.29 |
0.45 |
| 2 |
A1 |
321 |
318 |
7.37 |
1.76 |
0.69 |
0.82 |
| 3 |
B2 |
773 |
765 |
172.29 |
7.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 943.2 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 932.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
P |
0.519 |
|
|
|
| 2 |
F |
-0.259 |
|
|
|
| 3 |
F |
-0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.419 |
1.419 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.331 |
0.000 |
0.000 |
| y |
0.000 |
-24.256 |
0.000 |
| z |
0.000 |
0.000 |
-22.175 |
|
| Traceless |
| | x | y | z |
| x |
0.885 |
0.000 |
0.000 |
| y |
0.000 |
-2.003 |
0.000 |
| z |
0.000 |
0.000 |
1.118 |
|
| Polar |
| 3z2-r2 | 2.236 |
| x2-y2 | 1.925 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.576 |
0.000 |
0.000 |
| y |
0.000 |
3.591 |
0.000 |
| z |
0.000 |
0.000 |
3.054 |
<r2> (average value of r
2) Å
2
| <r2> |
51.502 |
| (<r2>)1/2 |
7.176 |