Vibrational Frequencies calculated at BLYP/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 |
2980 |
2965 |
15.16 |
|
|
|
| 2 |
A1 |
2178 |
2166 |
78.47 |
|
|
|
| 3 |
A1 |
1253 |
1246 |
2.55 |
|
|
|
| 4 |
A1 |
826 |
821 |
131.39 |
|
|
|
| 5 |
A1 |
593 |
590 |
16.16 |
|
|
|
| 6 |
A2 |
168 |
167 |
0.00 |
|
|
|
| 7 |
E |
3064 |
3047 |
11.42 |
|
|
|
| 7 |
E |
3064 |
3047 |
11.41 |
|
|
|
| 8 |
E |
2191 |
2180 |
156.28 |
|
|
|
| 8 |
E |
2191 |
2180 |
156.28 |
|
|
|
| 9 |
E |
1442 |
1434 |
3.54 |
|
|
|
| 9 |
E |
1442 |
1434 |
3.54 |
|
|
|
| 10 |
E |
889 |
884 |
3.38 |
|
|
|
| 10 |
E |
889 |
884 |
3.38 |
|
|
|
| 11 |
E |
830 |
825 |
61.85 |
|
|
|
| 11 |
E |
830 |
825 |
61.84 |
|
|
|
| 12 |
E |
486 |
483 |
11.91 |
|
|
|
| 12 |
E |
486 |
483 |
11.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12898.6 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 12830.2 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 BLYP/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.096 |
|
|
|
| 2 |
C |
-0.573 |
|
|
|
| 3 |
H |
-0.002 |
|
|
|
| 4 |
H |
-0.002 |
|
|
|
| 5 |
H |
-0.002 |
|
|
|
| 6 |
H |
0.161 |
|
|
|
| 7 |
H |
0.161 |
|
|
|
| 8 |
H |
0.161 |
|
|
|
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 |
-0.802 |
0.802 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.639 |
0.000 |
0.000 |
| y |
0.000 |
-27.639 |
0.000 |
| z |
0.000 |
0.000 |
-27.777 |
|
| Traceless |
| | x | y | z |
| x |
0.069 |
0.000 |
0.000 |
| y |
0.000 |
0.069 |
0.000 |
| z |
0.000 |
0.000 |
-0.138 |
|
| Polar |
| 3z2-r2 | -0.277 |
| 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 |
6.002 |
0.000 |
0.000 |
| y |
0.000 |
6.002 |
0.000 |
| z |
0.000 |
0.000 |
7.375 |
<r2> (average value of r
2) Å
2
| <r2> |
60.259 |
| (<r2>)1/2 |
7.763 |