Vibrational Frequencies calculated at PBEPBE/6-311G*
| 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 |
2986 |
2955 |
9.60 |
|
|
|
| 2 |
A1 |
2070 |
2048 |
66.42 |
|
|
|
| 3 |
A1 |
1257 |
1244 |
3.03 |
|
|
|
| 4 |
A1 |
812 |
803 |
131.75 |
|
|
|
| 5 |
A1 |
582 |
576 |
17.83 |
|
|
|
| 6 |
A2 |
162 |
160 |
0.00 |
|
|
|
| 7 |
E |
3072 |
3040 |
9.79 |
|
|
|
| 7 |
E |
3072 |
3040 |
9.79 |
|
|
|
| 8 |
E |
2080 |
2059 |
137.58 |
|
|
|
| 8 |
E |
2080 |
2059 |
137.58 |
|
|
|
| 9 |
E |
1443 |
1428 |
4.53 |
|
|
|
| 9 |
E |
1443 |
1428 |
4.53 |
|
|
|
| 10 |
E |
878 |
869 |
0.44 |
|
|
|
| 10 |
E |
878 |
869 |
0.44 |
|
|
|
| 11 |
E |
831 |
823 |
75.12 |
|
|
|
| 11 |
E |
831 |
823 |
75.11 |
|
|
|
| 12 |
E |
481 |
476 |
12.51 |
|
|
|
| 12 |
E |
481 |
476 |
12.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12719.7 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12587.4 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 PBEPBE/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.249 |
|
|
|
| 2 |
C |
-0.933 |
|
|
|
| 3 |
H |
-0.011 |
|
|
|
| 4 |
H |
-0.011 |
|
|
|
| 5 |
H |
-0.011 |
|
|
|
| 6 |
H |
0.239 |
|
|
|
| 7 |
H |
0.239 |
|
|
|
| 8 |
H |
0.239 |
|
|
|
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 |
-0.791 |
0.791 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.438 |
0.000 |
0.000 |
| y |
0.000 |
-27.438 |
0.000 |
| z |
0.000 |
0.000 |
-27.364 |
|
| Traceless |
| | x | y | z |
| x |
-0.037 |
0.000 |
0.000 |
| y |
0.000 |
-0.037 |
0.000 |
| z |
0.000 |
0.000 |
0.074 |
|
| Polar |
| 3z2-r2 | 0.149 |
| 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 |
6.053 |
0.000 |
0.000 |
| y |
0.000 |
6.053 |
0.000 |
| z |
0.000 |
0.000 |
7.022 |
<r2> (average value of r
2) Å
2
| <r2> |
60.638 |
| (<r2>)1/2 |
7.787 |