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 |
A1 |
3152 |
3027 |
46.50 |
65.36 |
0.20 |
0.34 |
2 |
A1 |
1156 |
1110 |
116.63 |
3.02 |
0.01 |
0.01 |
3 |
A1 |
705 |
677 |
15.25 |
1.79 |
0.47 |
0.64 |
4 |
E |
1408 |
1353 |
73.33 |
3.43 |
0.75 |
0.86 |
4 |
E |
1408 |
1353 |
73.33 |
3.43 |
0.75 |
0.86 |
5 |
E |
1181 |
1134 |
290.91 |
2.57 |
0.75 |
0.86 |
5 |
E |
1181 |
1134 |
290.91 |
2.57 |
0.75 |
0.86 |
6 |
E |
512 |
491 |
2.67 |
1.30 |
0.75 |
0.86 |
6 |
E |
512 |
491 |
2.67 |
1.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5607.5 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5385.5 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 |
C |
0.490 |
|
|
|
2 |
H |
0.095 |
|
|
|
3 |
F |
-0.195 |
|
|
|
4 |
F |
-0.195 |
|
|
|
5 |
F |
-0.195 |
|
|
|
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 |
1.586 |
1.586 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.934 |
0.000 |
0.000 |
y |
0.000 |
-21.934 |
0.000 |
z |
0.000 |
0.000 |
-18.328 |
|
Traceless |
| x | y | z |
x |
-1.803 |
0.000 |
0.000 |
y |
0.000 |
-1.803 |
0.000 |
z |
0.000 |
0.000 |
3.605 |
|
Polar |
3z2-r2 | 7.211 |
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 |
1.969 |
0.000 |
0.000 |
y |
0.000 |
1.969 |
0.000 |
z |
0.000 |
0.000 |
1.817 |
<r2> (average value of r
2) Å
2
<r2> |
58.294 |
(<r2>)1/2 |
7.635 |