Vibrational Frequencies calculated at HF/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 |
3181 |
2877 |
20.88 |
|
|
|
| 2 |
A1 |
2207 |
1996 |
87.91 |
|
|
|
| 3 |
A1 |
1423 |
1287 |
3.60 |
|
|
|
| 4 |
A1 |
924 |
835 |
230.76 |
|
|
|
| 5 |
A1 |
624 |
564 |
19.35 |
|
|
|
| 6 |
A2 |
172 |
155 |
0.00 |
|
|
|
| 7 |
E |
3255 |
2944 |
22.09 |
|
|
|
| 7 |
E |
3255 |
2944 |
22.09 |
|
|
|
| 8 |
E |
2185 |
1976 |
201.04 |
|
|
|
| 8 |
E |
2185 |
1976 |
201.04 |
|
|
|
| 9 |
E |
1602 |
1449 |
3.02 |
|
|
|
| 9 |
E |
1602 |
1449 |
3.02 |
|
|
|
| 10 |
E |
973 |
880 |
15.38 |
|
|
|
| 10 |
E |
973 |
880 |
15.38 |
|
|
|
| 11 |
E |
924 |
836 |
105.83 |
|
|
|
| 11 |
E |
924 |
836 |
105.83 |
|
|
|
| 12 |
E |
530 |
479 |
24.47 |
|
|
|
| 12 |
E |
530 |
479 |
24.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13734.5 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 12421.5 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.447 |
|
|
|
| 2 |
C |
-0.959 |
|
|
|
| 3 |
H |
-0.064 |
|
|
|
| 4 |
H |
-0.064 |
|
|
|
| 5 |
H |
-0.064 |
|
|
|
| 6 |
H |
0.234 |
|
|
|
| 7 |
H |
0.234 |
|
|
|
| 8 |
H |
0.234 |
|
|
|
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 |
-0.719 |
0.719 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.796 |
0.000 |
0.000 |
| y |
0.000 |
-27.796 |
0.000 |
| z |
0.000 |
0.000 |
-27.943 |
|
| Traceless |
| | x | y | z |
| x |
0.073 |
0.000 |
0.000 |
| y |
0.000 |
0.073 |
0.000 |
| z |
0.000 |
0.000 |
-0.147 |
|
| Polar |
| 3z2-r2 | -0.294 |
| 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 |
5.534 |
0.000 |
0.000 |
| y |
0.000 |
5.534 |
0.000 |
| z |
0.000 |
0.000 |
6.213 |
<r2> (average value of r
2) Å
2
| <r2> |
60.461 |
| (<r2>)1/2 |
7.776 |