Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
| 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 |
2991 |
2952 |
12.77 |
|
|
|
| 2 |
A1 |
2079 |
2052 |
73.76 |
|
|
|
| 3 |
A1 |
1248 |
1232 |
1.07 |
|
|
|
| 4 |
A1 |
829 |
818 |
146.55 |
|
|
|
| 5 |
A1 |
573 |
566 |
17.66 |
|
|
|
| 6 |
A2 |
159 |
157 |
0.00 |
|
|
|
| 7 |
E |
3077 |
3037 |
11.16 |
|
|
|
| 7 |
E |
3077 |
3037 |
11.16 |
|
|
|
| 8 |
E |
2088 |
2061 |
156.47 |
|
|
|
| 8 |
E |
2088 |
2061 |
156.48 |
|
|
|
| 9 |
E |
1442 |
1423 |
1.99 |
|
|
|
| 9 |
E |
1442 |
1423 |
1.99 |
|
|
|
| 10 |
E |
884 |
873 |
4.10 |
|
|
|
| 10 |
E |
884 |
873 |
4.10 |
|
|
|
| 11 |
E |
835 |
824 |
67.63 |
|
|
|
| 11 |
E |
835 |
824 |
67.62 |
|
|
|
| 12 |
E |
489 |
483 |
13.68 |
|
|
|
| 12 |
E |
489 |
483 |
13.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12753.1 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 12587.3 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 B97D3/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.276 |
|
|
|
| 2 |
C |
-0.491 |
|
|
|
| 3 |
H |
-0.057 |
|
|
|
| 4 |
H |
-0.057 |
|
|
|
| 5 |
H |
-0.057 |
|
|
|
| 6 |
H |
0.128 |
|
|
|
| 7 |
H |
0.128 |
|
|
|
| 8 |
H |
0.128 |
|
|
|
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 |
-0.729 |
0.729 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.334 |
0.000 |
0.000 |
| y |
0.000 |
-27.334 |
0.000 |
| z |
0.000 |
0.000 |
-27.331 |
|
| Traceless |
| | x | y | z |
| x |
-0.002 |
0.000 |
0.000 |
| y |
0.000 |
-0.002 |
0.000 |
| z |
0.000 |
0.000 |
0.003 |
|
| Polar |
| 3z2-r2 | 0.006 |
| 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 |
6.707 |
0.000 |
0.000 |
| y |
0.000 |
6.708 |
0.000 |
| z |
0.000 |
0.000 |
8.197 |
<r2> (average value of r
2) Å
2
| <r2> |
60.486 |
| (<r2>)1/2 |
7.777 |