Vibrational Frequencies calculated at B3PW91/6-31+G**
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 |
720 |
691 |
82.93 |
|
|
|
2 |
A1 |
536 |
515 |
8.02 |
|
|
|
3 |
A1 |
453 |
435 |
32.82 |
|
|
|
4 |
B1 |
342 |
328 |
0.00 |
|
|
|
5 |
B2 |
486 |
467 |
0.00 |
|
|
|
6 |
B2 |
251 |
241 |
0.00 |
|
|
|
7 |
E |
755 |
725 |
496.72 |
|
|
|
7 |
E |
755 |
725 |
496.72 |
|
|
|
8 |
E |
448 |
430 |
0.44 |
|
|
|
8 |
E |
448 |
430 |
0.44 |
|
|
|
9 |
E |
274 |
263 |
0.39 |
|
|
|
9 |
E |
274 |
263 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2871.3 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2756.7 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.804 |
|
|
|
2 |
F |
-0.311 |
|
|
|
3 |
F |
-0.373 |
|
|
|
4 |
F |
-0.373 |
|
|
|
5 |
F |
-0.373 |
|
|
|
6 |
F |
-0.373 |
|
|
|
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 |
0.809 |
0.809 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.807 |
0.000 |
0.000 |
y |
0.000 |
-40.807 |
0.000 |
z |
0.000 |
0.000 |
-35.415 |
|
Traceless |
| x | y | z |
x |
-2.696 |
0.000 |
0.000 |
y |
0.000 |
-2.696 |
0.000 |
z |
0.000 |
0.000 |
5.393 |
|
Polar |
3z2-r2 | 10.785 |
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 |
6.047 |
0.000 |
0.000 |
y |
0.000 |
6.047 |
0.000 |
z |
0.000 |
0.000 |
3.742 |
<r2> (average value of r
2) Å
2
<r2> |
147.459 |
(<r2>)1/2 |
12.143 |