Vibrational Frequencies calculated at PBE1PBE/6-311G**
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' |
788 |
756 |
0.00 |
9.42 |
0.00 |
0.00 |
2 |
A1' |
644 |
618 |
0.00 |
1.64 |
0.75 |
0.85 |
3 |
A2" |
972 |
932 |
431.46 |
0.00 |
0.75 |
0.86 |
4 |
A2" |
556 |
534 |
62.79 |
0.00 |
0.75 |
0.86 |
5 |
E' |
1011 |
970 |
296.75 |
0.52 |
0.75 |
0.86 |
5 |
E' |
1011 |
970 |
296.75 |
0.52 |
0.75 |
0.86 |
6 |
E' |
514 |
493 |
46.71 |
0.85 |
0.75 |
0.86 |
6 |
E' |
514 |
493 |
46.71 |
0.85 |
0.75 |
0.86 |
7 |
E' |
165 |
158 |
0.11 |
0.32 |
0.75 |
0.86 |
7 |
E' |
165 |
158 |
0.11 |
0.32 |
0.75 |
0.86 |
8 |
E" |
492 |
472 |
0.00 |
1.61 |
0.75 |
0.86 |
8 |
E" |
492 |
472 |
0.00 |
1.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3661.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3512.3 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.564 |
|
|
|
2 |
F |
-0.286 |
|
|
|
3 |
F |
-0.286 |
|
|
|
4 |
F |
-0.286 |
|
|
|
5 |
F |
-0.353 |
|
|
|
6 |
F |
-0.353 |
|
|
|
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 |
-37.011 |
0.000 |
0.000 |
y |
0.000 |
-37.011 |
0.000 |
z |
0.000 |
0.000 |
-40.843 |
|
Traceless |
| x | y | z |
x |
1.916 |
0.000 |
0.000 |
y |
0.000 |
1.916 |
0.000 |
z |
0.000 |
0.000 |
-3.832 |
|
Polar |
3z2-r2 | -7.664 |
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 |
2.708 |
0.000 |
0.000 |
y |
0.000 |
2.708 |
0.000 |
z |
0.000 |
0.000 |
2.811 |
<r2> (average value of r
2) Å
2
<r2> |
135.088 |
(<r2>)1/2 |
11.623 |