Vibrational Frequencies calculated at mPW1PW91/6-31G*
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 |
3095 |
2935 |
6.54 |
|
|
|
2 |
A1 |
2081 |
1973 |
67.19 |
|
|
|
3 |
A1 |
1326 |
1258 |
3.01 |
|
|
|
4 |
A1 |
843 |
799 |
129.42 |
|
|
|
5 |
A1 |
636 |
603 |
15.76 |
|
|
|
6 |
A2 |
174 |
165 |
0.00 |
|
|
|
7 |
E |
3187 |
3023 |
6.37 |
|
|
|
7 |
E |
3187 |
3023 |
6.37 |
|
|
|
8 |
E |
2104 |
1995 |
140.32 |
|
|
|
8 |
E |
2104 |
1995 |
140.32 |
|
|
|
9 |
E |
1508 |
1430 |
2.62 |
|
|
|
9 |
E |
1508 |
1430 |
2.62 |
|
|
|
10 |
E |
919 |
871 |
0.00 |
|
|
|
10 |
E |
919 |
871 |
0.00 |
|
|
|
11 |
E |
872 |
827 |
80.81 |
|
|
|
11 |
E |
872 |
827 |
80.81 |
|
|
|
12 |
E |
499 |
473 |
12.54 |
|
|
|
12 |
E |
499 |
473 |
12.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13165.3 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 12484.6 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ge |
0.025 |
|
|
|
2 |
C |
-0.690 |
|
|
|
3 |
H |
0.024 |
|
|
|
4 |
H |
0.024 |
|
|
|
5 |
H |
0.024 |
|
|
|
6 |
H |
0.198 |
|
|
|
7 |
H |
0.198 |
|
|
|
8 |
H |
0.198 |
|
|
|
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 |
-0.885 |
0.885 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.994 |
0.000 |
0.000 |
y |
0.000 |
-26.994 |
0.000 |
z |
0.000 |
0.000 |
-26.749 |
|
Traceless |
| x | y | z |
x |
-0.123 |
0.000 |
0.000 |
y |
0.000 |
-0.123 |
0.000 |
z |
0.000 |
0.000 |
0.245 |
|
Polar |
3z2-r2 | 0.490 |
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 |
5.392 |
0.000 |
0.000 |
y |
0.000 |
5.392 |
0.000 |
z |
0.000 |
0.000 |
6.254 |
<r2> (average value of r
2) Å
2
<r2> |
59.275 |
(<r2>)1/2 |
7.699 |