Vibrational Frequencies calculated at HF/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 |
3163 |
2879 |
14.93 |
|
|
|
| 2 |
A1 |
2222 |
2022 |
88.92 |
|
|
|
| 3 |
A1 |
1396 |
1270 |
3.15 |
|
|
|
| 4 |
A1 |
925 |
842 |
213.59 |
|
|
|
| 5 |
A1 |
624 |
568 |
21.06 |
|
|
|
| 6 |
A2 |
177 |
161 |
0.00 |
|
|
|
| 7 |
E |
3239 |
2948 |
16.80 |
|
|
|
| 7 |
E |
3239 |
2948 |
16.80 |
|
|
|
| 8 |
E |
2199 |
2001 |
207.42 |
|
|
|
| 8 |
E |
2199 |
2001 |
207.42 |
|
|
|
| 9 |
E |
1581 |
1439 |
1.79 |
|
|
|
| 9 |
E |
1581 |
1439 |
1.79 |
|
|
|
| 10 |
E |
968 |
881 |
19.11 |
|
|
|
| 10 |
E |
968 |
881 |
19.11 |
|
|
|
| 11 |
E |
915 |
833 |
93.51 |
|
|
|
| 11 |
E |
915 |
833 |
93.51 |
|
|
|
| 12 |
E |
528 |
480 |
20.90 |
|
|
|
| 12 |
E |
528 |
480 |
20.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13683.6 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 12453.4 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 HF/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.467 |
|
|
|
| 2 |
C |
-0.400 |
|
|
|
| 3 |
H |
-0.120 |
|
|
|
| 4 |
H |
-0.120 |
|
|
|
| 5 |
H |
-0.120 |
|
|
|
| 6 |
H |
0.098 |
|
|
|
| 7 |
H |
0.098 |
|
|
|
| 8 |
H |
0.098 |
|
|
|
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 |
-0.705 |
0.705 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.688 |
0.000 |
0.000 |
| y |
0.000 |
-27.688 |
0.000 |
| z |
0.000 |
0.000 |
-27.725 |
|
| Traceless |
| | x | y | z |
| x |
0.019 |
0.000 |
0.000 |
| y |
0.000 |
0.019 |
0.000 |
| z |
0.000 |
0.000 |
-0.038 |
|
| Polar |
| 3z2-r2 | -0.075 |
| 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 |
5.880 |
0.000 |
0.000 |
| y |
0.000 |
5.880 |
0.000 |
| z |
0.000 |
0.000 |
6.840 |
<r2> (average value of r
2) Å
2
| <r2> |
60.318 |
| (<r2>)1/2 |
7.766 |