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' |
348 |
313 |
0.00 |
|
|
|
2 |
A2" |
193 |
174 |
82.21 |
|
|
|
3 |
E' |
580 |
523 |
176.79 |
|
|
|
3 |
E' |
580 |
523 |
176.79 |
|
|
|
4 |
E' |
134 |
121 |
20.20 |
|
|
|
4 |
E' |
134 |
121 |
20.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 984.2 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 887.2 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 |
Al |
0.967 |
|
|
|
2 |
Cl |
-0.322 |
|
|
|
3 |
Cl |
-0.322 |
|
|
|
4 |
Cl |
-0.322 |
|
|
|
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 |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.486 |
0.000 |
0.000 |
y |
0.000 |
-58.486 |
0.000 |
z |
0.000 |
0.000 |
-44.195 |
|
Traceless |
| x | y | z |
x |
-7.146 |
0.000 |
0.000 |
y |
0.000 |
-7.146 |
0.000 |
z |
0.000 |
0.000 |
14.292 |
|
Polar |
3z2-r2 | 28.584 |
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 |
7.207 |
0.000 |
0.000 |
y |
0.000 |
7.207 |
0.000 |
z |
0.000 |
0.000 |
2.948 |
<r2> (average value of r
2) Å
2
<r2> |
131.442 |
(<r2>)1/2 |
11.465 |