Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
928 |
843 |
174.27 |
|
|
|
2 |
A1 |
456 |
414 |
9.40 |
|
|
|
3 |
A1 |
160 |
145 |
7.91 |
|
|
|
4 |
B1 |
250 |
227 |
75.65 |
|
|
|
5 |
B2 |
656 |
596 |
253.09 |
|
|
|
6 |
B2 |
217 |
198 |
28.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1332.9 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1211.1 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
1.773 |
|
|
|
2 |
F |
-0.602 |
|
|
|
3 |
Cl |
-0.586 |
|
|
|
4 |
Cl |
-0.586 |
|
|
|
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 |
-0.409 |
0.409 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.059 |
0.000 |
0.000 |
y |
0.000 |
-45.677 |
0.000 |
z |
0.000 |
0.000 |
-47.457 |
|
Traceless |
| x | y | z |
x |
8.507 |
0.000 |
0.000 |
y |
0.000 |
-2.919 |
0.000 |
z |
0.000 |
0.000 |
-5.589 |
|
Polar |
3z2-r2 | -11.177 |
x2-y2 | 7.618 |
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 |
5.477 |
0.000 |
0.000 |
y |
0.000 |
7.639 |
0.000 |
z |
0.000 |
0.000 |
6.059 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |