Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
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' |
812 |
777 |
0.00 |
9.52 |
0.00 |
0.00 |
2 |
A1' |
670 |
641 |
0.00 |
1.23 |
0.75 |
0.86 |
3 |
A2" |
1011 |
968 |
336.79 |
0.00 |
0.75 |
0.86 |
4 |
A2" |
568 |
544 |
45.57 |
0.00 |
0.75 |
0.86 |
5 |
E' |
1037 |
992 |
232.03 |
0.49 |
0.75 |
0.86 |
5 |
E' |
1037 |
992 |
232.03 |
0.49 |
0.75 |
0.86 |
6 |
E' |
530 |
507 |
33.60 |
0.44 |
0.75 |
0.86 |
6 |
E' |
530 |
507 |
33.60 |
0.44 |
0.75 |
0.86 |
7 |
E' |
169 |
162 |
0.18 |
0.21 |
0.75 |
0.86 |
7 |
E' |
169 |
162 |
0.18 |
0.21 |
0.75 |
0.86 |
8 |
E" |
505 |
483 |
0.00 |
0.76 |
0.75 |
0.86 |
8 |
E" |
505 |
483 |
0.00 |
0.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3770.9 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3608.7 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 PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.507 |
|
|
|
2 |
F |
0.007 |
|
|
|
3 |
F |
0.007 |
|
|
|
4 |
F |
0.007 |
|
|
|
5 |
F |
-0.264 |
|
|
|
6 |
F |
-0.264 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.391 |
0.000 |
0.000 |
y |
0.000 |
-35.391 |
0.000 |
z |
0.000 |
0.000 |
-38.440 |
|
Traceless |
| x | y | z |
x |
1.525 |
0.000 |
0.000 |
y |
0.000 |
1.525 |
0.000 |
z |
0.000 |
0.000 |
-3.049 |
|
Polar |
3z2-r2 | -6.098 |
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 |
3.268 |
0.000 |
0.000 |
y |
0.000 |
3.268 |
0.000 |
z |
0.000 |
0.000 |
3.373 |
<r2> (average value of r
2) Å
2
<r2> |
131.566 |
(<r2>)1/2 |
11.470 |