Vibrational Frequencies calculated at HSEh1PBE/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 |
A |
1205 |
1157 |
26.61 |
|
|
|
2 |
A |
701 |
673 |
64.03 |
|
|
|
3 |
A |
474 |
455 |
24.98 |
|
|
|
4 |
A |
226 |
217 |
0.24 |
|
|
|
5 |
B |
744 |
714 |
115.42 |
|
|
|
6 |
B |
575 |
553 |
78.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1962.4 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1884.7 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.161 |
|
|
|
2 |
O |
0.161 |
|
|
|
3 |
O |
0.161 |
|
|
|
4 |
F |
-0.161 |
|
|
|
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 |
1.134 |
1.134 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.009 |
-0.869 |
0.000 |
y |
-0.869 |
-21.613 |
0.000 |
z |
0.000 |
0.000 |
-19.422 |
|
Traceless |
| x | y | z |
x |
0.509 |
-0.869 |
0.000 |
y |
-0.869 |
-1.898 |
0.000 |
z |
0.000 |
0.000 |
1.389 |
|
Polar |
3z2-r2 | 2.778 |
x2-y2 | 1.604 |
xy | -0.869 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.718 |
1.133 |
0.000 |
y |
1.133 |
3.513 |
0.000 |
z |
0.000 |
0.000 |
1.974 |
<r2> (average value of r
2) Å
2
<r2> |
66.645 |
(<r2>)1/2 |
8.164 |