Vibrational Frequencies calculated at PBEPBE/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 |
2990 |
2962 |
7.72 |
|
|
|
| 2 |
A1 |
2086 |
2067 |
64.90 |
|
|
|
| 3 |
A1 |
1233 |
1222 |
2.13 |
|
|
|
| 4 |
A1 |
815 |
807 |
131.71 |
|
|
|
| 5 |
A1 |
580 |
574 |
18.48 |
|
|
|
| 6 |
A2 |
165 |
164 |
0.00 |
|
|
|
| 7 |
E |
3079 |
3051 |
7.41 |
|
|
|
| 7 |
E |
3079 |
3051 |
7.42 |
|
|
|
| 8 |
E |
2095 |
2076 |
135.91 |
|
|
|
| 8 |
E |
2095 |
2076 |
135.91 |
|
|
|
| 9 |
E |
1422 |
1409 |
3.69 |
|
|
|
| 9 |
E |
1422 |
1409 |
3.69 |
|
|
|
| 10 |
E |
878 |
870 |
2.13 |
|
|
|
| 10 |
E |
878 |
870 |
2.13 |
|
|
|
| 11 |
E |
827 |
819 |
71.59 |
|
|
|
| 11 |
E |
827 |
819 |
71.58 |
|
|
|
| 12 |
E |
482 |
477 |
11.75 |
|
|
|
| 12 |
E |
482 |
477 |
11.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12715.6 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12599.9 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 PBEPBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.337 |
|
|
|
| 2 |
C |
-0.559 |
|
|
|
| 3 |
H |
-0.069 |
|
|
|
| 4 |
H |
-0.069 |
|
|
|
| 5 |
H |
-0.069 |
|
|
|
| 6 |
H |
0.143 |
|
|
|
| 7 |
H |
0.143 |
|
|
|
| 8 |
H |
0.143 |
|
|
|
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 |
-0.758 |
0.758 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.414 |
0.000 |
0.000 |
| y |
0.000 |
-27.414 |
0.000 |
| z |
0.000 |
0.000 |
-27.260 |
|
| Traceless |
| | x | y | z |
| x |
-0.077 |
0.000 |
0.000 |
| y |
0.000 |
-0.077 |
0.000 |
| z |
0.000 |
0.000 |
0.154 |
|
| Polar |
| 3z2-r2 | 0.308 |
| 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 |
6.161 |
0.000 |
0.000 |
| y |
0.000 |
6.161 |
0.000 |
| z |
0.000 |
0.000 |
7.141 |
<r2> (average value of r
2) Å
2
| <r2> |
60.546 |
| (<r2>)1/2 |
7.781 |