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 |
A' |
3224 |
3195 |
0.20 |
|
|
|
2 |
A' |
3119 |
3091 |
4.28 |
|
|
|
3 |
A' |
1668 |
1653 |
166.66 |
|
|
|
4 |
A' |
1353 |
1341 |
2.94 |
|
|
|
5 |
A' |
1149 |
1139 |
215.00 |
|
|
|
6 |
A' |
925 |
916 |
37.56 |
|
|
|
7 |
A' |
666 |
660 |
55.76 |
|
|
|
8 |
A' |
421 |
418 |
0.60 |
|
|
|
9 |
A' |
365 |
362 |
0.03 |
|
|
|
10 |
A" |
797 |
790 |
66.03 |
|
|
|
11 |
A" |
692 |
686 |
0.20 |
|
|
|
12 |
A" |
515 |
511 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7447.8 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 7380.0 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.096 |
|
|
|
2 |
C |
-0.222 |
|
|
|
3 |
F |
-0.146 |
|
|
|
4 |
Cl |
-0.028 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.050 |
0.786 |
0.000 |
1.312 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.941 |
-1.067 |
0.000 |
y |
-1.067 |
-27.506 |
0.000 |
z |
0.000 |
0.000 |
-30.822 |
|
Traceless |
| x | y | z |
x |
0.223 |
-1.067 |
0.000 |
y |
-1.067 |
2.376 |
0.000 |
z |
0.000 |
0.000 |
-2.599 |
|
Polar |
3z2-r2 | -5.198 |
x2-y2 | -1.435 |
xy | -1.067 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.887 |
-0.849 |
0.000 |
y |
-0.849 |
7.128 |
0.000 |
z |
0.000 |
0.000 |
2.460 |
<r2> (average value of r
2) Å
2
<r2> |
96.675 |
(<r2>)1/2 |
9.832 |