Vibrational Frequencies calculated at B3PW91/cc-pVTZ
| 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 |
3053 |
2936 |
7.22 |
|
|
|
| 2 |
A1 |
2134 |
2052 |
69.53 |
|
|
|
| 3 |
A1 |
1271 |
1223 |
2.95 |
|
|
|
| 4 |
A1 |
841 |
809 |
141.92 |
|
|
|
| 5 |
A1 |
600 |
577 |
20.64 |
|
|
|
| 6 |
A2 |
163 |
157 |
0.00 |
|
|
|
| 7 |
E |
3141 |
3020 |
6.71 |
|
|
|
| 7 |
E |
3141 |
3020 |
6.71 |
|
|
|
| 8 |
E |
2137 |
2054 |
149.91 |
|
|
|
| 8 |
E |
2137 |
2054 |
149.92 |
|
|
|
| 9 |
E |
1461 |
1405 |
2.50 |
|
|
|
| 9 |
E |
1461 |
1405 |
2.50 |
|
|
|
| 10 |
E |
900 |
866 |
4.46 |
|
|
|
| 10 |
E |
900 |
866 |
4.46 |
|
|
|
| 11 |
E |
848 |
815 |
73.76 |
|
|
|
| 11 |
E |
848 |
815 |
73.76 |
|
|
|
| 12 |
E |
493 |
474 |
13.00 |
|
|
|
| 12 |
E |
493 |
474 |
13.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13011.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12511.4 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 B3PW91/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.306 |
|
|
|
| 2 |
C |
-0.373 |
|
|
|
| 3 |
H |
-0.074 |
|
|
|
| 4 |
H |
-0.074 |
|
|
|
| 5 |
H |
-0.074 |
|
|
|
| 6 |
H |
0.096 |
|
|
|
| 7 |
H |
0.096 |
|
|
|
| 8 |
H |
0.096 |
|
|
|
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 |
-0.748 |
0.748 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.153 |
0.000 |
0.000 |
| y |
0.000 |
-27.153 |
0.000 |
| z |
0.000 |
0.000 |
-27.032 |
|
| Traceless |
| | x | y | z |
| x |
-0.061 |
0.000 |
0.000 |
| y |
0.000 |
-0.061 |
0.000 |
| z |
0.000 |
0.000 |
0.121 |
|
| Polar |
| 3z2-r2 | 0.242 |
| 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 |
6.206 |
0.000 |
0.000 |
| y |
0.000 |
6.206 |
0.000 |
| z |
0.000 |
0.000 |
7.319 |
<r2> (average value of r
2) Å
2
| <r2> |
59.828 |
| (<r2>)1/2 |
7.735 |