Vibrational Frequencies calculated at B3LYP/Def2TZVPP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
891 |
857 |
0.00 |
41.08 |
0.16 |
0.27 |
| 2 |
Σu |
1067 |
1028 |
75.78 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
206 |
198 |
38.40 |
0.00 |
0.00 |
0.00 |
| 3 |
Πu |
206 |
198 |
38.40 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1184.9 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 1140.6 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 B3LYP/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.862 |
|
|
|
| 2 |
O |
-0.431 |
|
|
|
| 3 |
O |
-0.431 |
|
|
|
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 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.607 |
0.000 |
0.000 |
| y |
0.000 |
-24.607 |
0.000 |
| z |
0.000 |
0.000 |
-37.405 |
|
| Traceless |
| | x | y | z |
| x |
6.399 |
0.000 |
0.000 |
| y |
0.000 |
6.399 |
0.000 |
| z |
0.000 |
0.000 |
-12.798 |
|
| Polar |
| 3z2-r2 | -25.595 |
| 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 |
3.376 |
0.000 |
0.000 |
| y |
0.000 |
3.376 |
0.000 |
| z |
0.000 |
0.000 |
6.621 |
<r2> (average value of r
2) Å
2
| <r2> |
60.242 |
| (<r2>)1/2 |
7.762 |