Vibrational Frequencies calculated at M06-2X/6-31G(2df,p)
| 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 |
3068 |
2922 |
2.66 |
|
|
|
| 2 |
A1 |
2190 |
2086 |
71.28 |
|
|
|
| 3 |
A1 |
1265 |
1204 |
4.39 |
|
|
|
| 4 |
A1 |
854 |
814 |
170.88 |
|
|
|
| 5 |
A1 |
654 |
623 |
26.65 |
|
|
|
| 6 |
A2 |
157 |
149 |
0.00 |
|
|
|
| 7 |
E |
3158 |
3008 |
4.16 |
|
|
|
| 7 |
E |
3158 |
3008 |
4.30 |
|
|
|
| 8 |
E |
2180 |
2076 |
158.83 |
|
|
|
| 8 |
E |
2180 |
2076 |
158.58 |
|
|
|
| 9 |
E |
1471 |
1401 |
1.43 |
|
|
|
| 9 |
E |
1471 |
1401 |
1.38 |
|
|
|
| 10 |
E |
899 |
856 |
17.46 |
|
|
|
| 10 |
E |
899 |
856 |
17.49 |
|
|
|
| 11 |
E |
837 |
797 |
83.89 |
|
|
|
| 11 |
E |
837 |
797 |
83.91 |
|
|
|
| 12 |
E |
476 |
454 |
13.34 |
|
|
|
| 12 |
E |
476 |
454 |
13.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13114.3 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 12490.1 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 M06-2X/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.177 |
|
|
|
| 2 |
C |
-0.580 |
|
|
|
| 3 |
H |
-0.019 |
|
|
|
| 4 |
H |
-0.019 |
|
|
|
| 5 |
H |
-0.019 |
|
|
|
| 6 |
H |
0.154 |
|
|
|
| 7 |
H |
0.154 |
|
|
|
| 8 |
H |
0.154 |
|
|
|
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 |
-0.841 |
0.841 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.553 |
0.000 |
0.000 |
| y |
0.000 |
-27.553 |
0.000 |
| z |
0.000 |
0.000 |
-27.129 |
|
| Traceless |
| | x | y | z |
| x |
-0.212 |
0.000 |
0.000 |
| y |
0.000 |
-0.212 |
0.000 |
| z |
0.000 |
0.000 |
0.424 |
|
| Polar |
| 3z2-r2 | 0.847 |
| 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 |
5.829 |
-0.002 |
| z |
0.000 |
-0.002 |
6.831 |
<r2> (average value of r
2) Å
2
| <r2> |
59.795 |
| (<r2>)1/2 |
7.733 |