Vibrational Frequencies calculated at B3PW91/6-311G*
| 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 |
3053 |
2939 |
10.61 |
|
|
|
| 2 |
A1 |
2125 |
2045 |
69.64 |
|
|
|
| 3 |
A1 |
1300 |
1252 |
4.53 |
|
|
|
| 4 |
A1 |
844 |
813 |
148.88 |
|
|
|
| 5 |
A1 |
600 |
578 |
18.78 |
|
|
|
| 6 |
A2 |
166 |
160 |
0.00 |
|
|
|
| 7 |
E |
3139 |
3022 |
10.31 |
|
|
|
| 7 |
E |
3139 |
3022 |
10.31 |
|
|
|
| 8 |
E |
2129 |
2050 |
147.77 |
|
|
|
| 8 |
E |
2129 |
2050 |
147.77 |
|
|
|
| 9 |
E |
1485 |
1430 |
4.72 |
|
|
|
| 9 |
E |
1485 |
1430 |
4.72 |
|
|
|
| 10 |
E |
907 |
873 |
2.29 |
|
|
|
| 10 |
E |
907 |
873 |
2.29 |
|
|
|
| 11 |
E |
858 |
826 |
82.76 |
|
|
|
| 11 |
E |
858 |
826 |
82.76 |
|
|
|
| 12 |
E |
499 |
480 |
14.35 |
|
|
|
| 12 |
E |
499 |
480 |
14.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13060.9 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12573.7 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 B3PW91/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.297 |
|
|
|
| 2 |
C |
-0.960 |
|
|
|
| 3 |
H |
-0.023 |
|
|
|
| 4 |
H |
-0.023 |
|
|
|
| 5 |
H |
-0.023 |
|
|
|
| 6 |
H |
0.244 |
|
|
|
| 7 |
H |
0.244 |
|
|
|
| 8 |
H |
0.244 |
|
|
|
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 |
-0.762 |
0.762 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.193 |
0.000 |
0.000 |
| y |
0.000 |
-27.193 |
0.000 |
| z |
0.000 |
0.000 |
-27.185 |
|
| Traceless |
| | x | y | z |
| x |
-0.004 |
0.000 |
0.000 |
| y |
0.000 |
-0.004 |
0.000 |
| z |
0.000 |
0.000 |
0.008 |
|
| Polar |
| 3z2-r2 | 0.016 |
| 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 |
5.838 |
0.000 |
0.000 |
| y |
0.000 |
5.838 |
0.000 |
| z |
0.000 |
0.000 |
6.711 |
<r2> (average value of r
2) Å
2
| <r2> |
60.004 |
| (<r2>)1/2 |
7.746 |