Vibrational Frequencies calculated at LSDA/STO-3G
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 |
3299 |
2955 |
1.25 |
|
|
|
2 |
A1 |
2390 |
2140 |
3.34 |
|
|
|
3 |
A1 |
1508 |
1351 |
2.12 |
|
|
|
4 |
A1 |
787 |
705 |
22.18 |
|
|
|
5 |
A1 |
535 |
479 |
7.19 |
|
|
|
6 |
A2 |
127 |
113 |
0.00 |
|
|
|
7 |
E |
3450 |
3089 |
0.02 |
|
|
|
7 |
E |
3450 |
3089 |
0.02 |
|
|
|
8 |
E |
2208 |
1978 |
3.81 |
|
|
|
8 |
E |
2208 |
1978 |
3.81 |
|
|
|
9 |
E |
1670 |
1496 |
5.63 |
|
|
|
9 |
E |
1670 |
1496 |
5.63 |
|
|
|
10 |
E |
1015 |
908 |
21.52 |
|
|
|
10 |
E |
1015 |
908 |
21.52 |
|
|
|
11 |
E |
867 |
777 |
12.28 |
|
|
|
11 |
E |
867 |
777 |
12.28 |
|
|
|
12 |
E |
496 |
444 |
1.64 |
|
|
|
12 |
E |
496 |
444 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14029.0 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 12563.0 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 LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ge |
0.253 |
|
|
|
2 |
C |
-0.421 |
|
|
|
3 |
H |
-0.040 |
|
|
|
4 |
H |
-0.040 |
|
|
|
5 |
H |
-0.040 |
|
|
|
6 |
H |
0.096 |
|
|
|
7 |
H |
0.096 |
|
|
|
8 |
H |
0.096 |
|
|
|
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 |
-0.182 |
0.182 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.742 |
0.000 |
0.000 |
y |
0.000 |
-24.742 |
0.000 |
z |
0.000 |
0.000 |
-24.829 |
|
Traceless |
| x | y | z |
x |
0.044 |
0.000 |
0.000 |
y |
0.000 |
0.044 |
0.000 |
z |
0.000 |
0.000 |
-0.088 |
|
Polar |
3z2-r2 | -0.176 |
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 |
2.072 |
0.000 |
0.000 |
y |
0.000 |
2.072 |
0.000 |
z |
0.000 |
0.000 |
2.530 |
<r2> (average value of r
2) Å
2
<r2> |
53.330 |
(<r2>)1/2 |
7.303 |