Vibrational Frequencies calculated at BLYP/3-21G*
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 |
2981 |
2962 |
7.95 |
|
|
|
2 |
A1 |
2052 |
2039 |
63.19 |
|
|
|
3 |
A1 |
1295 |
1287 |
2.34 |
|
|
|
4 |
A1 |
812 |
806 |
122.52 |
|
|
|
5 |
A1 |
574 |
570 |
9.87 |
|
|
|
6 |
A2 |
142 |
141 |
0.00 |
|
|
|
7 |
E |
3060 |
3040 |
9.46 |
|
|
|
7 |
E |
3060 |
3040 |
9.46 |
|
|
|
8 |
E |
2069 |
2055 |
141.18 |
|
|
|
8 |
E |
2069 |
2055 |
141.18 |
|
|
|
9 |
E |
1501 |
1491 |
2.61 |
|
|
|
9 |
E |
1501 |
1491 |
2.61 |
|
|
|
10 |
E |
881 |
875 |
1.31 |
|
|
|
10 |
E |
881 |
875 |
1.31 |
|
|
|
11 |
E |
847 |
841 |
72.52 |
|
|
|
11 |
E |
847 |
841 |
72.52 |
|
|
|
12 |
E |
472 |
469 |
8.09 |
|
|
|
12 |
E |
472 |
469 |
8.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12756.8 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 12673.9 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ge |
0.051 |
|
|
|
2 |
C |
-0.695 |
|
|
|
3 |
H |
0.024 |
|
|
|
4 |
H |
0.024 |
|
|
|
5 |
H |
0.024 |
|
|
|
6 |
H |
0.191 |
|
|
|
7 |
H |
0.191 |
|
|
|
8 |
H |
0.191 |
|
|
|
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 |
-0.834 |
0.834 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.180 |
0.000 |
0.000 |
y |
0.000 |
-27.180 |
0.000 |
z |
0.000 |
0.000 |
-26.663 |
|
Traceless |
| x | y | z |
x |
-0.259 |
0.000 |
0.000 |
y |
0.000 |
-0.259 |
0.000 |
z |
0.000 |
0.000 |
0.517 |
|
Polar |
3z2-r2 | 1.034 |
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 |
5.198 |
0.000 |
0.000 |
y |
0.000 |
5.198 |
0.000 |
z |
0.000 |
0.000 |
6.193 |
<r2> (average value of r
2) Å
2
<r2> |
61.427 |
(<r2>)1/2 |
7.838 |