Vibrational Frequencies calculated at B3PW91/6-31G*
| 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 |
3077 |
2943 |
6.89 |
|
|
|
| 2 |
A1 |
2065 |
1976 |
67.99 |
|
|
|
| 3 |
A1 |
1318 |
1261 |
2.52 |
|
|
|
| 4 |
A1 |
839 |
802 |
128.70 |
|
|
|
| 5 |
A1 |
629 |
602 |
15.39 |
|
|
|
| 6 |
A2 |
173 |
165 |
0.00 |
|
|
|
| 7 |
E |
3168 |
3031 |
7.03 |
|
|
|
| 7 |
E |
3168 |
3031 |
7.03 |
|
|
|
| 8 |
E |
2088 |
1998 |
141.53 |
|
|
|
| 8 |
E |
2088 |
1998 |
141.53 |
|
|
|
| 9 |
E |
1501 |
1436 |
2.48 |
|
|
|
| 9 |
E |
1501 |
1436 |
2.48 |
|
|
|
| 10 |
E |
913 |
874 |
0.00 |
|
|
|
| 10 |
E |
913 |
874 |
0.00 |
|
|
|
| 11 |
E |
867 |
830 |
79.60 |
|
|
|
| 11 |
E |
867 |
830 |
79.60 |
|
|
|
| 12 |
E |
497 |
475 |
12.41 |
|
|
|
| 12 |
E |
497 |
475 |
12.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13083.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12517.3 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 B3PW91/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.033 |
|
|
|
| 2 |
C |
-0.677 |
|
|
|
| 3 |
H |
0.021 |
|
|
|
| 4 |
H |
0.021 |
|
|
|
| 5 |
H |
0.021 |
|
|
|
| 6 |
H |
0.194 |
|
|
|
| 7 |
H |
0.194 |
|
|
|
| 8 |
H |
0.194 |
|
|
|
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 |
-0.896 |
0.896 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.998 |
0.000 |
0.000 |
| y |
0.000 |
-26.998 |
0.000 |
| z |
0.000 |
0.000 |
-26.736 |
|
| Traceless |
| | x | y | z |
| x |
-0.131 |
0.000 |
0.000 |
| y |
0.000 |
-0.131 |
0.000 |
| z |
0.000 |
0.000 |
0.261 |
|
| Polar |
| 3z2-r2 | 0.523 |
| 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 |
5.425 |
0.000 |
0.000 |
| y |
0.000 |
5.425 |
0.000 |
| z |
0.000 |
0.000 |
6.304 |
<r2> (average value of r
2) Å
2
| <r2> |
59.416 |
| (<r2>)1/2 |
7.708 |