Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
2989 |
2953 |
6.91 |
|
|
|
| 2 |
A1 |
2073 |
2048 |
64.69 |
|
|
|
| 3 |
A1 |
1227 |
1212 |
2.27 |
|
|
|
| 4 |
A1 |
804 |
794 |
129.11 |
|
|
|
| 5 |
A1 |
584 |
577 |
19.53 |
|
|
|
| 6 |
A2 |
157 |
155 |
0.00 |
|
|
|
| 7 |
E |
3077 |
3040 |
6.13 |
|
|
|
| 7 |
E |
3077 |
3040 |
6.13 |
|
|
|
| 8 |
E |
2081 |
2056 |
134.42 |
|
|
|
| 8 |
E |
2081 |
2056 |
134.42 |
|
|
|
| 9 |
E |
1417 |
1400 |
2.45 |
|
|
|
| 9 |
E |
1417 |
1400 |
2.45 |
|
|
|
| 10 |
E |
869 |
858 |
2.36 |
|
|
|
| 10 |
E |
869 |
858 |
2.36 |
|
|
|
| 11 |
E |
819 |
810 |
65.58 |
|
|
|
| 11 |
E |
819 |
810 |
65.57 |
|
|
|
| 12 |
E |
469 |
464 |
11.82 |
|
|
|
| 12 |
E |
469 |
464 |
11.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12650.0 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 12496.9 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 PBEPBE/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.122 |
|
|
|
| 2 |
C |
-0.381 |
|
|
|
| 3 |
H |
-0.025 |
|
|
|
| 4 |
H |
-0.025 |
|
|
|
| 5 |
H |
-0.025 |
|
|
|
| 6 |
H |
0.111 |
|
|
|
| 7 |
H |
0.111 |
|
|
|
| 8 |
H |
0.111 |
|
|
|
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 |
-0.741 |
0.741 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.426 |
0.000 |
0.000 |
| y |
0.000 |
-27.426 |
0.000 |
| z |
0.000 |
0.000 |
-27.325 |
|
| Traceless |
| | x | y | z |
| x |
-0.050 |
0.000 |
0.000 |
| y |
0.000 |
-0.050 |
0.000 |
| z |
0.000 |
0.000 |
0.101 |
|
| Polar |
| 3z2-r2 | 0.201 |
| 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 |
6.595 |
0.000 |
0.000 |
| y |
0.000 |
6.595 |
0.000 |
| z |
0.000 |
0.000 |
7.890 |
<r2> (average value of r
2) Å
2
| <r2> |
60.481 |
| (<r2>)1/2 |
7.777 |