Vibrational Frequencies calculated at HF/aug-cc-pVQZ
| 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 |
3163 |
2874 |
14.91 |
|
|
|
| 2 |
A1 |
2225 |
2021 |
86.82 |
|
|
|
| 3 |
A1 |
1396 |
1268 |
3.48 |
|
|
|
| 4 |
A1 |
926 |
841 |
209.87 |
|
|
|
| 5 |
A1 |
624 |
567 |
20.33 |
|
|
|
| 6 |
A2 |
177 |
161 |
0.00 |
|
|
|
| 7 |
E |
3239 |
2942 |
16.41 |
|
|
|
| 7 |
E |
3239 |
2942 |
16.41 |
|
|
|
| 8 |
E |
2200 |
1999 |
204.01 |
|
|
|
| 8 |
E |
2200 |
1999 |
204.01 |
|
|
|
| 9 |
E |
1581 |
1436 |
1.82 |
|
|
|
| 9 |
E |
1581 |
1436 |
1.82 |
|
|
|
| 10 |
E |
969 |
880 |
19.14 |
|
|
|
| 10 |
E |
969 |
880 |
19.14 |
|
|
|
| 11 |
E |
914 |
831 |
90.22 |
|
|
|
| 11 |
E |
914 |
831 |
90.22 |
|
|
|
| 12 |
E |
529 |
480 |
20.80 |
|
|
|
| 12 |
E |
529 |
480 |
20.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13687.3 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12434.9 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 HF/aug-cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.631 |
|
|
|
| 2 |
C |
-0.958 |
|
|
|
| 3 |
H |
-0.141 |
|
|
|
| 4 |
H |
-0.141 |
|
|
|
| 5 |
H |
-0.141 |
|
|
|
| 6 |
H |
0.250 |
|
|
|
| 7 |
H |
0.250 |
|
|
|
| 8 |
H |
0.250 |
|
|
|
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 |
-0.696 |
0.696 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.669 |
0.000 |
0.000 |
| y |
0.000 |
-27.669 |
0.000 |
| z |
0.000 |
0.000 |
-27.730 |
|
| Traceless |
| | x | y | z |
| x |
0.031 |
0.000 |
0.000 |
| y |
0.000 |
0.031 |
0.000 |
| z |
0.000 |
0.000 |
-0.062 |
|
| Polar |
| 3z2-r2 | -0.123 |
| 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 |
6.220 |
0.000 |
0.000 |
| y |
0.000 |
6.220 |
0.000 |
| z |
0.000 |
0.000 |
7.341 |
<r2> (average value of r
2) Å
2
| <r2> |
60.245 |
| (<r2>)1/2 |
7.762 |