Vibrational Frequencies calculated at HSEh1PBE/6-31G
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 |
1092 |
1045 |
298.42 |
1.35 |
0.65 |
0.79 |
2 |
A1 |
612 |
586 |
24.78 |
6.76 |
0.00 |
0.00 |
3 |
A1 |
422 |
404 |
0.00 |
11.42 |
0.26 |
0.41 |
4 |
A1 |
249 |
238 |
0.02 |
5.76 |
0.67 |
0.80 |
5 |
A2 |
303 |
290 |
0.00 |
3.04 |
0.75 |
0.86 |
6 |
B1 |
842 |
806 |
436.04 |
2.22 |
0.75 |
0.86 |
7 |
B1 |
410 |
392 |
0.05 |
5.97 |
0.75 |
0.86 |
8 |
B2 |
1186 |
1134 |
214.36 |
0.34 |
0.75 |
0.86 |
9 |
B2 |
407 |
390 |
3.10 |
3.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2762.3 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2642.4 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.126 |
|
|
|
2 |
F |
-0.229 |
|
|
|
3 |
F |
-0.229 |
|
|
|
4 |
Cl |
0.166 |
|
|
|
5 |
Cl |
0.166 |
|
|
|
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 |
-0.484 |
0.484 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.941 |
0.000 |
0.000 |
y |
0.000 |
-41.995 |
0.000 |
z |
0.000 |
0.000 |
-41.150 |
|
Traceless |
| x | y | z |
x |
1.631 |
0.000 |
0.000 |
y |
0.000 |
-1.449 |
0.000 |
z |
0.000 |
0.000 |
-0.182 |
|
Polar |
3z2-r2 | -0.363 |
x2-y2 | 2.054 |
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 |
6.162 |
0.000 |
0.000 |
y |
0.000 |
2.781 |
0.000 |
z |
0.000 |
0.000 |
3.888 |
<r2> (average value of r
2) Å
2
<r2> |
164.879 |
(<r2>)1/2 |
12.841 |