Vibrational Frequencies calculated at B3LYP/STO-3G
| 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 |
913 |
815 |
13.15 |
6.55 |
0.12 |
0.22 |
| 2 |
A1 |
359 |
321 |
5.66 |
1.40 |
0.73 |
0.84 |
| 3 |
B2 |
879 |
785 |
42.76 |
3.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1075.8 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 960.0 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 B3LYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
P |
0.386 |
|
|
|
| 2 |
F |
-0.193 |
|
|
|
| 3 |
F |
-0.193 |
|
|
|
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 |
0.640 |
0.640 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-17.994 |
0.000 |
0.000 |
| y |
0.000 |
-19.899 |
0.000 |
| z |
0.000 |
0.000 |
-19.308 |
|
| Traceless |
| | x | y | z |
| x |
1.609 |
0.000 |
0.000 |
| y |
0.000 |
-1.247 |
0.000 |
| z |
0.000 |
0.000 |
-0.362 |
|
| Polar |
| 3z2-r2 | -0.724 |
| x2-y2 | 1.904 |
| 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 |
0.712 |
0.000 |
0.000 |
| y |
0.000 |
2.073 |
0.000 |
| z |
0.000 |
0.000 |
1.394 |
<r2> (average value of r
2) Å
2
| <r2> |
49.065 |
| (<r2>)1/2 |
7.005 |