Vibrational Frequencies calculated at B3LYP/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' |
376 |
363 |
0.00 |
|
|
|
2 |
A2" |
199 |
192 |
39.11 |
|
|
|
3 |
E' |
611 |
589 |
195.23 |
|
|
|
3 |
E' |
611 |
589 |
195.24 |
|
|
|
4 |
E' |
147 |
141 |
8.37 |
|
|
|
4 |
E' |
147 |
141 |
8.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1045.3 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 1007.9 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Al |
0.566 |
|
|
0.900 |
2 |
Cl |
-0.189 |
|
|
-0.300 |
3 |
Cl |
-0.189 |
|
|
-0.299 |
4 |
Cl |
-0.189 |
|
|
-0.300 |
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.008 |
0.003 |
0.000 |
0.009 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-54.549 |
0.000 |
0.000 |
y |
0.000 |
-54.549 |
0.000 |
z |
0.000 |
0.000 |
-47.071 |
|
Traceless |
| x | y | z |
x |
-3.739 |
0.000 |
0.000 |
y |
0.000 |
-3.739 |
0.000 |
z |
0.000 |
0.000 |
7.478 |
|
Polar |
3z2-r2 | 14.955 |
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 |
9.171 |
0.000 |
0.000 |
y |
0.000 |
9.171 |
0.000 |
z |
0.000 |
0.000 |
5.457 |
<r2> (average value of r
2) Å
2
<r2> |
254.751 |
(<r2>)1/2 |
15.961 |