Vibrational Frequencies calculated at HF/CEP-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 |
861 |
773 |
115.19 |
|
|
|
2 |
A1 |
633 |
568 |
2.36 |
|
|
|
3 |
A1 |
589 |
529 |
63.11 |
|
|
|
4 |
B1 |
429 |
385 |
0.00 |
|
|
|
5 |
B2 |
616 |
553 |
0.00 |
|
|
|
6 |
B2 |
327 |
293 |
0.00 |
|
|
|
7 |
E |
855 |
768 |
719.61 |
|
|
|
7 |
E |
855 |
768 |
719.61 |
|
|
|
8 |
E |
563 |
506 |
0.12 |
|
|
|
8 |
E |
563 |
506 |
0.12 |
|
|
|
9 |
E |
341 |
306 |
3.15 |
|
|
|
9 |
E |
341 |
306 |
3.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3486.0 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 3130.5 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-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.402 |
|
|
|
2 |
F |
-0.154 |
|
|
|
3 |
F |
-0.312 |
|
|
|
4 |
F |
-0.312 |
|
|
|
5 |
F |
-0.312 |
|
|
|
6 |
F |
-0.312 |
|
|
|
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 |
0.732 |
0.732 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.173 |
0.000 |
0.000 |
y |
0.000 |
-40.173 |
0.000 |
z |
0.000 |
0.000 |
-34.812 |
|
Traceless |
| x | y | z |
x |
-2.680 |
0.000 |
0.000 |
y |
0.000 |
-2.680 |
0.000 |
z |
0.000 |
0.000 |
5.361 |
|
Polar |
3z2-r2 | 10.722 |
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 |
4.882 |
0.000 |
0.000 |
y |
0.000 |
4.882 |
0.000 |
z |
0.000 |
0.000 |
2.784 |
<r2> (average value of r
2) Å
2
<r2> |
112.224 |
(<r2>)1/2 |
10.594 |