Vibrational Frequencies calculated at PBEPBE/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 |
1726 |
1710 |
153.25 |
|
|
|
2 |
A1 |
1009 |
1000 |
180.74 |
|
|
|
3 |
A1 |
612 |
607 |
3.03 |
|
|
|
4 |
A1 |
424 |
420 |
0.21 |
|
|
|
5 |
A1 |
258 |
255 |
0.27 |
|
|
|
6 |
A2 |
147 |
145 |
0.00 |
|
|
|
7 |
B1 |
564 |
559 |
8.36 |
|
|
|
8 |
B1 |
317 |
314 |
0.59 |
|
|
|
9 |
B2 |
1286 |
1275 |
149.12 |
|
|
|
10 |
B2 |
928 |
919 |
167.22 |
|
|
|
11 |
B2 |
442 |
438 |
1.58 |
|
|
|
12 |
B2 |
179 |
178 |
2.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3945.5 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 3909.6 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.535 |
|
|
|
2 |
C |
-0.404 |
|
|
|
3 |
F |
-0.125 |
|
|
|
4 |
F |
-0.125 |
|
|
|
5 |
Cl |
0.060 |
|
|
|
6 |
Cl |
0.060 |
|
|
|
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 |
0.303 |
0.303 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.059 |
0.000 |
0.000 |
y |
0.000 |
-45.738 |
0.000 |
z |
0.000 |
0.000 |
-46.226 |
|
Traceless |
| x | y | z |
x |
-0.077 |
0.000 |
0.000 |
y |
0.000 |
0.405 |
0.000 |
z |
0.000 |
0.000 |
-0.328 |
|
Polar |
3z2-r2 | -0.656 |
x2-y2 | -0.321 |
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 |
2.957 |
0.000 |
0.000 |
y |
0.000 |
8.195 |
0.000 |
z |
0.000 |
0.000 |
7.790 |
<r2> (average value of r
2) Å
2
<r2> |
237.254 |
(<r2>)1/2 |
15.403 |