Vibrational Frequencies calculated at B3LYP/6-31+G**
| 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 |
3054 |
2944 |
13.20 |
|
|
|
| 2 |
A1 |
2241 |
2161 |
77.17 |
|
|
|
| 3 |
A1 |
1292 |
1245 |
4.82 |
|
|
|
| 4 |
A1 |
851 |
821 |
139.28 |
|
|
|
| 5 |
A1 |
620 |
598 |
17.31 |
|
|
|
| 6 |
A2 |
175 |
169 |
0.00 |
|
|
|
| 7 |
E |
3141 |
3029 |
9.69 |
|
|
|
| 7 |
E |
3141 |
3029 |
9.69 |
|
|
|
| 8 |
E |
2249 |
2169 |
157.14 |
|
|
|
| 8 |
E |
2249 |
2169 |
157.15 |
|
|
|
| 9 |
E |
1477 |
1424 |
3.78 |
|
|
|
| 9 |
E |
1477 |
1424 |
3.78 |
|
|
|
| 10 |
E |
914 |
881 |
4.57 |
|
|
|
| 10 |
E |
914 |
881 |
4.57 |
|
|
|
| 11 |
E |
853 |
822 |
67.67 |
|
|
|
| 11 |
E |
853 |
822 |
67.67 |
|
|
|
| 12 |
E |
499 |
481 |
13.11 |
|
|
|
| 12 |
E |
499 |
481 |
13.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13249.8 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12775.5 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 B3LYP/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.122 |
|
|
|
| 2 |
C |
-0.589 |
|
|
|
| 3 |
H |
-0.008 |
|
|
|
| 4 |
H |
-0.008 |
|
|
|
| 5 |
H |
-0.008 |
|
|
|
| 6 |
H |
0.163 |
|
|
|
| 7 |
H |
0.163 |
|
|
|
| 8 |
H |
0.163 |
|
|
|
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 |
-0.789 |
0.789 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.452 |
0.000 |
0.000 |
| y |
0.000 |
-27.452 |
0.000 |
| z |
0.000 |
0.000 |
-27.614 |
|
| Traceless |
| | x | y | z |
| x |
0.081 |
0.000 |
0.000 |
| y |
0.000 |
0.081 |
0.000 |
| z |
0.000 |
0.000 |
-0.162 |
|
| Polar |
| 3z2-r2 | -0.324 |
| 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 |
5.795 |
0.000 |
0.000 |
| y |
0.000 |
5.795 |
0.000 |
| z |
0.000 |
0.000 |
6.988 |
<r2> (average value of r
2) Å
2
| <r2> |
59.512 |
| (<r2>)1/2 |
7.714 |