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 |
1817 |
1745 |
188.22 |
|
|
|
2 |
A1 |
1063 |
1021 |
200.68 |
|
|
|
3 |
A1 |
643 |
617 |
3.30 |
|
|
|
4 |
A1 |
444 |
426 |
0.34 |
|
|
|
5 |
A1 |
267 |
256 |
0.30 |
|
|
|
6 |
A2 |
156 |
150 |
0.00 |
|
|
|
7 |
B1 |
622 |
597 |
11.73 |
|
|
|
8 |
B1 |
336 |
322 |
0.26 |
|
|
|
9 |
B2 |
1366 |
1312 |
160.06 |
|
|
|
10 |
B2 |
993 |
953 |
152.33 |
|
|
|
11 |
B2 |
465 |
447 |
1.07 |
|
|
|
12 |
B2 |
186 |
179 |
2.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4178.4 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 4012.9 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 |
0.595 |
|
|
|
2 |
C |
-0.407 |
|
|
|
3 |
F |
-0.150 |
|
|
|
4 |
F |
-0.150 |
|
|
|
5 |
Cl |
0.056 |
|
|
|
6 |
Cl |
0.056 |
|
|
|
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 |
0.279 |
0.279 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.842 |
0.000 |
0.000 |
y |
0.000 |
-45.858 |
0.000 |
z |
0.000 |
0.000 |
-46.319 |
|
Traceless |
| x | y | z |
x |
0.247 |
0.000 |
0.000 |
y |
0.000 |
0.222 |
0.000 |
z |
0.000 |
0.000 |
-0.469 |
|
Polar |
3z2-r2 | -0.939 |
x2-y2 | 0.016 |
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 |
2.900 |
0.000 |
0.000 |
y |
0.000 |
7.676 |
0.000 |
z |
0.000 |
0.000 |
7.451 |
<r2> (average value of r
2) Å
2
<r2> |
233.257 |
(<r2>)1/2 |
15.273 |