Vibrational Frequencies calculated at B1B95/6-31G*
| 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 |
3097 |
2940 |
6.05 |
|
|
|
| 2 |
A1 |
2085 |
1979 |
67.66 |
|
|
|
| 3 |
A1 |
1321 |
1254 |
2.68 |
|
|
|
| 4 |
A1 |
842 |
799 |
131.55 |
|
|
|
| 5 |
A1 |
639 |
607 |
16.41 |
|
|
|
| 6 |
A2 |
177 |
168 |
0.00 |
|
|
|
| 7 |
E |
3190 |
3029 |
6.29 |
|
|
|
| 7 |
E |
3190 |
3029 |
6.29 |
|
|
|
| 8 |
E |
2107 |
2000 |
140.48 |
|
|
|
| 8 |
E |
2107 |
2000 |
140.47 |
|
|
|
| 9 |
E |
1505 |
1428 |
2.42 |
|
|
|
| 9 |
E |
1505 |
1428 |
2.42 |
|
|
|
| 10 |
E |
916 |
870 |
0.09 |
|
|
|
| 10 |
E |
916 |
870 |
0.09 |
|
|
|
| 11 |
E |
868 |
824 |
80.10 |
|
|
|
| 11 |
E |
868 |
824 |
80.10 |
|
|
|
| 12 |
E |
497 |
472 |
12.66 |
|
|
|
| 12 |
E |
497 |
472 |
12.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13164.2 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12496.8 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 B1B95/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.020 |
|
|
|
| 2 |
C |
-0.659 |
|
|
|
| 3 |
H |
0.024 |
|
|
|
| 4 |
H |
0.024 |
|
|
|
| 5 |
H |
0.024 |
|
|
|
| 6 |
H |
0.189 |
|
|
|
| 7 |
H |
0.189 |
|
|
|
| 8 |
H |
0.189 |
|
|
|
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 |
-0.879 |
0.879 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.010 |
0.000 |
0.000 |
| y |
0.000 |
-27.010 |
0.000 |
| z |
0.000 |
0.000 |
-26.751 |
|
| Traceless |
| | x | y | z |
| x |
-0.129 |
0.000 |
0.000 |
| y |
0.000 |
-0.129 |
0.000 |
| z |
0.000 |
0.000 |
0.259 |
|
| Polar |
| 3z2-r2 | 0.517 |
| 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 |
5.383 |
0.000 |
0.000 |
| y |
0.000 |
5.384 |
0.000 |
| z |
0.000 |
0.000 |
6.261 |
<r2> (average value of r
2) Å
2
| <r2> |
59.129 |
| (<r2>)1/2 |
7.690 |