Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ
| 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 |
3072 |
2938 |
8.40 |
|
|
|
| 2 |
A1 |
2192 |
2097 |
72.41 |
|
|
|
| 3 |
A1 |
1288 |
1232 |
4.47 |
|
|
|
| 4 |
A1 |
858 |
821 |
148.97 |
|
|
|
| 5 |
A1 |
607 |
581 |
20.81 |
|
|
|
| 6 |
A2 |
171 |
163 |
0.00 |
|
|
|
| 7 |
E |
3158 |
3021 |
8.04 |
|
|
|
| 7 |
E |
3158 |
3021 |
8.02 |
|
|
|
| 8 |
E |
2186 |
2091 |
161.24 |
|
|
|
| 8 |
E |
2186 |
2091 |
161.33 |
|
|
|
| 9 |
E |
1478 |
1413 |
2.78 |
|
|
|
| 9 |
E |
1478 |
1413 |
2.78 |
|
|
|
| 10 |
E |
913 |
874 |
8.67 |
|
|
|
| 10 |
E |
913 |
874 |
8.66 |
|
|
|
| 11 |
E |
856 |
819 |
71.78 |
|
|
|
| 11 |
E |
856 |
819 |
71.73 |
|
|
|
| 12 |
E |
497 |
476 |
14.20 |
|
|
|
| 12 |
E |
497 |
476 |
14.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13181.5 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12609.4 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 wB97X-D/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
1.001 |
|
|
|
| 2 |
C |
-0.955 |
|
|
|
| 3 |
H |
-0.252 |
|
|
|
| 4 |
H |
-0.252 |
|
|
|
| 5 |
H |
-0.252 |
|
|
|
| 6 |
H |
0.236 |
|
|
|
| 7 |
H |
0.236 |
|
|
|
| 8 |
H |
0.236 |
|
|
|
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 |
-0.711 |
0.711 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.234 |
0.000 |
0.000 |
| y |
0.000 |
-27.234 |
0.000 |
| z |
0.000 |
0.000 |
-27.165 |
|
| Traceless |
| | x | y | z |
| x |
-0.035 |
0.000 |
0.000 |
| y |
0.000 |
-0.035 |
0.000 |
| z |
0.000 |
0.000 |
0.069 |
|
| Polar |
| 3z2-r2 | 0.138 |
| 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 |
6.561 |
0.000 |
0.000 |
| y |
0.000 |
6.562 |
0.000 |
| z |
0.000 |
0.000 |
7.754 |
<r2> (average value of r
2) Å
2
| <r2> |
59.732 |
| (<r2>)1/2 |
7.729 |