Vibrational Frequencies calculated at B3LYPultrafine/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 |
A |
3043 |
2944 |
9.49 |
|
|
|
| 2 |
A |
2117 |
2048 |
70.91 |
|
|
|
| 3 |
A |
1279 |
1238 |
1.93 |
|
|
|
| 4 |
A |
844 |
817 |
154.16 |
|
|
|
| 5 |
A |
589 |
570 |
18.75 |
|
|
|
| 6 |
A |
165 |
160 |
0.00 |
|
|
|
| 7 |
E |
3120 |
3019 |
8.27 |
|
|
|
| 7 |
E |
3120 |
3019 |
8.27 |
|
|
|
| 8 |
E |
2117 |
2048 |
154.35 |
|
|
|
| 8 |
E |
2117 |
2048 |
154.34 |
|
|
|
| 9 |
E |
1471 |
1423 |
2.27 |
|
|
|
| 9 |
E |
1471 |
1423 |
2.27 |
|
|
|
| 10 |
E |
902 |
873 |
5.78 |
|
|
|
| 10 |
E |
902 |
873 |
5.78 |
|
|
|
| 11 |
E |
852 |
824 |
71.72 |
|
|
|
| 11 |
E |
852 |
824 |
71.72 |
|
|
|
| 12 |
E |
493 |
477 |
15.04 |
|
|
|
| 12 |
E |
493 |
477 |
15.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12972.6 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12551.0 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.993 |
|
|
|
| 2 |
C |
-0.748 |
|
|
|
| 3 |
H |
-0.256 |
|
|
|
| 4 |
H |
-0.256 |
|
|
|
| 5 |
H |
-0.256 |
|
|
|
| 6 |
H |
0.174 |
|
|
|
| 7 |
H |
0.174 |
|
|
|
| 8 |
H |
0.174 |
|
|
|
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 |
-0.700 |
0.700 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.510 |
0.000 |
0.000 |
| y |
0.000 |
-27.510 |
0.000 |
| z |
0.000 |
0.000 |
-27.509 |
|
| Traceless |
| | x | y | z |
| x |
-0.001 |
0.000 |
0.000 |
| y |
0.000 |
-0.001 |
0.000 |
| z |
0.000 |
0.000 |
0.001 |
|
| Polar |
| 3z2-r2 | 0.003 |
| 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 |
6.673 |
0.000 |
0.000 |
| y |
0.000 |
6.673 |
0.000 |
| z |
0.000 |
0.000 |
8.026 |
<r2> (average value of r
2) Å
2
| <r2> |
60.374 |
| (<r2>)1/2 |
7.770 |