Vibrational Frequencies calculated at PBE1PBE/6-311G*
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 |
399 |
382 |
58.80 |
11.79 |
0.19 |
0.32 |
2 |
A1 |
160 |
153 |
2.47 |
5.84 |
0.65 |
0.79 |
3 |
B2 |
375 |
360 |
136.42 |
10.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 467.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 447.8 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ge |
0.501 |
|
|
|
2 |
Cl |
-0.251 |
|
|
|
3 |
Cl |
-0.251 |
|
|
|
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 |
2.414 |
2.414 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.439 |
0.000 |
0.000 |
y |
0.000 |
-47.406 |
0.000 |
z |
0.000 |
0.000 |
-42.762 |
|
Traceless |
| x | y | z |
x |
4.645 |
0.000 |
0.000 |
y |
0.000 |
-5.806 |
0.000 |
z |
0.000 |
0.000 |
1.161 |
|
Polar |
3z2-r2 | 2.321 |
x2-y2 | 6.968 |
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 |
4.577 |
0.000 |
0.000 |
y |
0.000 |
9.990 |
0.000 |
z |
0.000 |
0.000 |
7.464 |
<r2> (average value of r
2) Å
2
<r2> |
155.975 |
(<r2>)1/2 |
12.489 |