Vibrational Frequencies calculated at LSDA/6-31G**
| 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 |
3018 |
2962 |
1.49 |
|
|
|
| 2 |
A1 |
2236 |
2194 |
50.53 |
|
|
|
| 3 |
A1 |
1226 |
1203 |
6.05 |
|
|
|
| 4 |
A1 |
808 |
793 |
84.55 |
|
|
|
| 5 |
A1 |
643 |
631 |
15.47 |
|
|
|
| 6 |
A2 |
192 |
188 |
0.00 |
|
|
|
| 7 |
E |
3124 |
3066 |
1.38 |
|
|
|
| 7 |
E |
3124 |
3066 |
1.38 |
|
|
|
| 8 |
E |
2262 |
2219 |
99.10 |
|
|
|
| 8 |
E |
2262 |
2219 |
99.11 |
|
|
|
| 9 |
E |
1413 |
1387 |
3.61 |
|
|
|
| 9 |
E |
1413 |
1387 |
3.61 |
|
|
|
| 10 |
E |
886 |
870 |
0.30 |
|
|
|
| 10 |
E |
886 |
870 |
0.30 |
|
|
|
| 11 |
E |
821 |
806 |
62.88 |
|
|
|
| 11 |
E |
821 |
806 |
62.87 |
|
|
|
| 12 |
E |
477 |
468 |
5.24 |
|
|
|
| 12 |
E |
477 |
468 |
5.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13044.6 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 12800.7 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 LSDA/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
-0.099 |
|
|
|
| 2 |
C |
-0.522 |
|
|
|
| 3 |
H |
0.042 |
|
|
|
| 4 |
H |
0.042 |
|
|
|
| 5 |
H |
0.042 |
|
|
|
| 6 |
H |
0.164 |
|
|
|
| 7 |
H |
0.164 |
|
|
|
| 8 |
H |
0.164 |
|
|
|
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 |
-0.923 |
0.923 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.884 |
0.000 |
0.000 |
| y |
0.000 |
-26.884 |
0.000 |
| z |
0.000 |
0.000 |
-26.459 |
|
| Traceless |
| | x | y | z |
| x |
-0.213 |
0.000 |
0.000 |
| y |
0.000 |
-0.213 |
0.000 |
| z |
0.000 |
0.000 |
0.426 |
|
| Polar |
| 3z2-r2 | 0.851 |
| 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 |
5.597 |
0.000 |
0.000 |
| y |
0.000 |
5.598 |
0.000 |
| z |
0.000 |
0.000 |
6.502 |
<r2> (average value of r
2) Å
2
| <r2> |
58.503 |
| (<r2>)1/2 |
7.649 |