Vibrational Frequencies calculated at HF/CEP-121G
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 |
1140 |
1040 |
225.30 |
|
|
|
2 |
A1 |
528 |
482 |
2.93 |
|
|
|
3 |
A1 |
358 |
326 |
0.66 |
|
|
|
4 |
E |
902 |
823 |
258.47 |
|
|
|
4 |
E |
902 |
823 |
258.47 |
|
|
|
5 |
E |
403 |
368 |
3.81 |
|
|
|
5 |
E |
403 |
368 |
3.81 |
|
|
|
6 |
E |
253 |
231 |
0.00 |
|
|
|
6 |
E |
253 |
231 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2571.0 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 2346.1 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.307 |
|
|
|
2 |
F |
-0.190 |
|
|
|
3 |
Cl |
0.166 |
|
|
|
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 |
-0.924 |
0.924 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.900 |
0.000 |
0.000 |
y |
0.000 |
-46.900 |
0.000 |
z |
0.000 |
0.000 |
-49.200 |
|
Traceless |
| x | y | z |
x |
1.150 |
0.000 |
0.000 |
y |
0.000 |
1.150 |
0.000 |
z |
0.000 |
0.000 |
-2.299 |
|
Polar |
3z2-r2 | -4.599 |
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 |
6.748 |
0.000 |
0.000 |
y |
0.000 |
6.748 |
0.000 |
z |
0.000 |
0.000 |
3.649 |
<r2> (average value of r
2) Å
2
<r2> |
112.144 |
(<r2>)1/2 |
10.590 |