Vibrational Frequencies calculated at HF/SDD
| 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 |
3201 |
2882 |
40.92 |
|
|
|
| 2 |
A1 |
2167 |
1951 |
116.72 |
|
|
|
| 3 |
A1 |
1449 |
1305 |
18.02 |
|
|
|
| 4 |
A1 |
908 |
818 |
255.76 |
|
|
|
| 5 |
A1 |
612 |
551 |
20.83 |
|
|
|
| 6 |
A2 |
132 |
119 |
0.00 |
|
|
|
| 7 |
E |
3300 |
2971 |
28.92 |
|
|
|
| 7 |
E |
3300 |
2971 |
28.92 |
|
|
|
| 8 |
E |
2145 |
1931 |
274.04 |
|
|
|
| 8 |
E |
2145 |
1931 |
274.04 |
|
|
|
| 9 |
E |
1615 |
1454 |
6.95 |
|
|
|
| 9 |
E |
1615 |
1454 |
6.95 |
|
|
|
| 10 |
E |
976 |
879 |
6.58 |
|
|
|
| 10 |
E |
976 |
879 |
6.58 |
|
|
|
| 11 |
E |
939 |
846 |
137.25 |
|
|
|
| 11 |
E |
939 |
846 |
137.25 |
|
|
|
| 12 |
E |
525 |
473 |
22.52 |
|
|
|
| 12 |
E |
525 |
473 |
22.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13732.8 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 12365.1 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/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.669 |
|
|
|
| 2 |
C |
-0.865 |
|
|
|
| 3 |
H |
-0.137 |
|
|
|
| 4 |
H |
-0.137 |
|
|
|
| 5 |
H |
-0.137 |
|
|
|
| 6 |
H |
0.203 |
|
|
|
| 7 |
H |
0.203 |
|
|
|
| 8 |
H |
0.203 |
|
|
|
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 |
-0.553 |
0.553 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.792 |
0.000 |
0.000 |
| y |
0.000 |
-22.792 |
0.000 |
| z |
0.000 |
0.000 |
-22.905 |
|
| Traceless |
| | x | y | z |
| x |
0.057 |
0.000 |
0.000 |
| y |
0.000 |
0.057 |
0.000 |
| z |
0.000 |
0.000 |
-0.113 |
|
| Polar |
| 3z2-r2 | -0.226 |
| 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 |
4.579 |
0.000 |
0.000 |
| y |
0.000 |
4.579 |
0.000 |
| z |
0.000 |
0.000 |
5.559 |
<r2> (average value of r
2) Å
2
| <r2> |
53.622 |
| (<r2>)1/2 |
7.323 |