Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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 |
829 |
815 |
77.71 |
7.86 |
0.28 |
0.43 |
2 |
A1 |
316 |
311 |
7.30 |
1.27 |
0.70 |
0.82 |
3 |
B2 |
838 |
824 |
122.89 |
6.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 991.3 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 974.9 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.602 |
|
|
|
2 |
F |
-0.301 |
|
|
|
3 |
F |
-0.301 |
|
|
|
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 |
0.941 |
0.941 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.811 |
0.000 |
0.000 |
y |
0.000 |
-22.975 |
0.000 |
z |
0.000 |
0.000 |
-21.610 |
|
Traceless |
| x | y | z |
x |
0.482 |
0.000 |
0.000 |
y |
0.000 |
-1.265 |
0.000 |
z |
0.000 |
0.000 |
0.783 |
|
Polar |
3z2-r2 | 1.566 |
x2-y2 | 1.165 |
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 |
2.493 |
0.000 |
0.000 |
y |
0.000 |
3.348 |
0.000 |
z |
0.000 |
0.000 |
2.738 |
<r2> (average value of r
2) Å
2
<r2> |
50.586 |
(<r2>)1/2 |
7.112 |