Vibrational Frequencies calculated at PBEPBE/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 |
1360 |
1341 |
179.30 |
|
|
|
2 |
A1 |
809 |
798 |
33.20 |
|
|
|
3 |
A1 |
436 |
430 |
25.45 |
|
|
|
4 |
E |
952 |
939 |
187.77 |
|
|
|
4 |
E |
952 |
939 |
187.76 |
|
|
|
5 |
E |
423 |
417 |
31.52 |
|
|
|
5 |
E |
423 |
417 |
31.52 |
|
|
|
6 |
E |
296 |
292 |
0.14 |
|
|
|
6 |
E |
296 |
292 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2972.8 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 2932.0 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.155 |
|
|
|
2 |
O |
-0.421 |
|
|
|
3 |
F |
-0.244 |
|
|
|
4 |
F |
-0.244 |
|
|
|
5 |
F |
-0.244 |
|
|
|
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 |
-1.587 |
1.587 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.201 |
0.000 |
0.000 |
y |
0.000 |
-31.201 |
0.000 |
z |
0.000 |
0.000 |
-35.401 |
|
Traceless |
| x | y | z |
x |
2.100 |
0.000 |
0.000 |
y |
0.000 |
2.100 |
0.000 |
z |
0.000 |
0.000 |
-4.200 |
|
Polar |
3z2-r2 | -8.399 |
x2-y2 | 0.000 |
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 |
2.929 |
0.000 |
0.000 |
y |
0.000 |
2.929 |
0.000 |
z |
0.000 |
0.000 |
3.615 |
<r2> (average value of r
2) Å
2
<r2> |
103.379 |
(<r2>)1/2 |
10.168 |