Vibrational Frequencies calculated at PBE1PBE/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 |
1833 |
1742 |
168.57 |
|
|
|
2 |
A1 |
1080 |
1026 |
174.48 |
|
|
|
3 |
A1 |
642 |
610 |
3.61 |
|
|
|
4 |
A1 |
444 |
422 |
0.41 |
|
|
|
5 |
A1 |
265 |
252 |
0.07 |
|
|
|
6 |
A2 |
157 |
149 |
0.00 |
|
|
|
7 |
B1 |
610 |
579 |
10.22 |
|
|
|
8 |
B1 |
335 |
318 |
0.03 |
|
|
|
9 |
B2 |
1413 |
1343 |
137.23 |
|
|
|
10 |
B2 |
1011 |
961 |
140.82 |
|
|
|
11 |
B2 |
466 |
443 |
0.94 |
|
|
|
12 |
B2 |
187 |
177 |
2.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4220.1 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4010.4 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.657 |
|
|
|
2 |
C |
-0.411 |
|
|
|
3 |
F |
-0.215 |
|
|
|
4 |
F |
-0.215 |
|
|
|
5 |
Cl |
0.091 |
|
|
|
6 |
Cl |
0.091 |
|
|
|
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 |
0.444 |
0.444 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.968 |
0.000 |
0.000 |
y |
0.000 |
-44.978 |
0.000 |
z |
0.000 |
0.000 |
-45.162 |
|
Traceless |
| x | y | z |
x |
0.101 |
0.000 |
0.000 |
y |
0.000 |
0.087 |
0.000 |
z |
0.000 |
0.000 |
-0.189 |
|
Polar |
3z2-r2 | -0.378 |
x2-y2 | 0.009 |
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 |
3.036 |
0.000 |
0.000 |
y |
0.000 |
7.292 |
0.000 |
z |
0.000 |
0.000 |
7.448 |
<r2> (average value of r
2) Å
2
<r2> |
232.971 |
(<r2>)1/2 |
15.263 |