Vibrational Frequencies calculated at B3LYP/SDD
| 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 |
3055 |
2937 |
21.54 |
|
|
|
| 2 |
A1 |
2047 |
1968 |
97.94 |
|
|
|
| 3 |
A1 |
1327 |
1276 |
21.17 |
|
|
|
| 4 |
A1 |
832 |
799 |
168.50 |
|
|
|
| 5 |
A1 |
583 |
561 |
17.11 |
|
|
|
| 6 |
A2 |
128 |
123 |
0.00 |
|
|
|
| 7 |
E |
3160 |
3037 |
21.64 |
|
|
|
| 7 |
E |
3160 |
3037 |
21.64 |
|
|
|
| 8 |
E |
2050 |
1971 |
228.25 |
|
|
|
| 8 |
E |
2050 |
1971 |
228.25 |
|
|
|
| 9 |
E |
1497 |
1439 |
8.50 |
|
|
|
| 9 |
E |
1497 |
1439 |
8.50 |
|
|
|
| 10 |
E |
908 |
873 |
15.01 |
|
|
|
| 10 |
E |
908 |
873 |
15.01 |
|
|
|
| 11 |
E |
864 |
830 |
90.86 |
|
|
|
| 11 |
E |
864 |
830 |
90.86 |
|
|
|
| 12 |
E |
485 |
467 |
10.76 |
|
|
|
| 12 |
E |
485 |
467 |
10.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12949.6 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 12448.4 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 B3LYP/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.346 |
|
|
|
| 2 |
C |
-0.838 |
|
|
|
| 3 |
H |
-0.056 |
|
|
|
| 4 |
H |
-0.056 |
|
|
|
| 5 |
H |
-0.056 |
|
|
|
| 6 |
H |
0.220 |
|
|
|
| 7 |
H |
0.220 |
|
|
|
| 8 |
H |
0.220 |
|
|
|
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 |
-0.619 |
0.619 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.275 |
0.000 |
0.000 |
| y |
0.000 |
-22.275 |
0.000 |
| z |
0.000 |
0.000 |
-22.045 |
|
| Traceless |
| | x | y | z |
| x |
-0.115 |
0.000 |
0.000 |
| y |
0.000 |
-0.115 |
0.000 |
| z |
0.000 |
0.000 |
0.229 |
|
| Polar |
| 3z2-r2 | 0.459 |
| 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 |
4.708 |
0.000 |
0.000 |
| y |
0.000 |
4.708 |
0.000 |
| z |
0.000 |
0.000 |
5.846 |
<r2> (average value of r
2) Å
2
| <r2> |
53.600 |
| (<r2>)1/2 |
7.321 |