Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ
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 |
1102 |
1056 |
176.01 |
|
|
|
2 |
A1 |
543 |
521 |
1.51 |
|
|
|
3 |
A1 |
355 |
340 |
0.21 |
|
|
|
4 |
E |
843 |
808 |
255.24 |
|
|
|
4 |
E |
843 |
808 |
255.29 |
|
|
|
5 |
E |
401 |
384 |
0.03 |
|
|
|
5 |
E |
401 |
384 |
0.03 |
|
|
|
6 |
E |
246 |
236 |
0.04 |
|
|
|
6 |
E |
246 |
236 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2489.8 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 2386.0 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 mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.277 |
|
|
|
2 |
F |
-0.269 |
|
|
|
3 |
Cl |
0.182 |
|
|
|
4 |
Cl |
0.182 |
|
|
|
5 |
Cl |
0.182 |
|
|
|
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 |
-0.385 |
0.385 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.727 |
0.000 |
0.000 |
y |
0.000 |
-46.727 |
0.000 |
z |
0.000 |
0.000 |
-49.043 |
|
Traceless |
| x | y | z |
x |
1.158 |
0.000 |
0.000 |
y |
0.000 |
1.158 |
0.000 |
z |
0.000 |
0.000 |
-2.316 |
|
Polar |
3z2-r2 | -4.632 |
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 |
8.998 |
0.000 |
0.000 |
y |
0.000 |
8.998 |
-0.000 |
z |
0.000 |
-0.000 |
6.823 |
<r2> (average value of r
2) Å
2
<r2> |
201.665 |
(<r2>)1/2 |
14.201 |