Vibrational Frequencies calculated at B3LYP/CEP-121G
| 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 |
2999 |
2922 |
27.39 |
|
|
|
| 2 |
A1 |
2065 |
2012 |
107.11 |
|
|
|
| 3 |
A1 |
1330 |
1296 |
18.65 |
|
|
|
| 4 |
A1 |
842 |
820 |
169.64 |
|
|
|
| 5 |
A1 |
584 |
569 |
20.49 |
|
|
|
| 6 |
A2 |
129 |
126 |
0.00 |
|
|
|
| 7 |
E |
3101 |
3022 |
23.78 |
|
|
|
| 7 |
E |
3101 |
3022 |
23.80 |
|
|
|
| 8 |
E |
2073 |
2020 |
271.13 |
|
|
|
| 8 |
E |
2073 |
2020 |
271.13 |
|
|
|
| 9 |
E |
1496 |
1458 |
8.20 |
|
|
|
| 9 |
E |
1496 |
1458 |
8.20 |
|
|
|
| 10 |
E |
910 |
886 |
7.44 |
|
|
|
| 10 |
E |
910 |
886 |
7.43 |
|
|
|
| 11 |
E |
870 |
847 |
91.98 |
|
|
|
| 11 |
E |
870 |
847 |
91.98 |
|
|
|
| 12 |
E |
496 |
483 |
21.13 |
|
|
|
| 12 |
E |
496 |
483 |
21.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12918.7 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12589.3 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 B3LYP/CEP-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.311 |
|
|
|
| 2 |
C |
-0.605 |
|
|
|
| 3 |
H |
-0.057 |
|
|
|
| 4 |
H |
-0.057 |
|
|
|
| 5 |
H |
-0.057 |
|
|
|
| 6 |
H |
0.155 |
|
|
|
| 7 |
H |
0.155 |
|
|
|
| 8 |
H |
0.155 |
|
|
|
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 |
-0.721 |
0.721 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.581 |
0.000 |
0.000 |
| y |
0.000 |
-22.581 |
0.000 |
| z |
0.000 |
0.000 |
-22.612 |
|
| Traceless |
| | x | y | z |
| x |
0.016 |
0.000 |
0.000 |
| y |
0.000 |
0.016 |
0.000 |
| z |
0.000 |
0.000 |
-0.031 |
|
| Polar |
| 3z2-r2 | -0.062 |
| 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 |
5.234 |
0.000 |
0.000 |
| y |
0.000 |
5.234 |
0.000 |
| z |
0.000 |
0.000 |
5.806 |
<r2> (average value of r
2) Å
2
| <r2> |
48.251 |
| (<r2>)1/2 |
6.946 |