Vibrational Frequencies calculated at B97D3/TZVP
| 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 |
2997 |
2954 |
12.72 |
|
|
|
| 2 |
A1 |
2074 |
2045 |
75.94 |
|
|
|
| 3 |
A1 |
1255 |
1237 |
1.75 |
|
|
|
| 4 |
A1 |
822 |
810 |
155.97 |
|
|
|
| 5 |
A1 |
570 |
562 |
17.17 |
|
|
|
| 6 |
A2 |
151 |
149 |
0.00 |
|
|
|
| 7 |
E |
3084 |
3040 |
11.86 |
|
|
|
| 7 |
E |
3084 |
3040 |
11.86 |
|
|
|
| 8 |
E |
2083 |
2053 |
159.47 |
|
|
|
| 8 |
E |
2083 |
2053 |
159.47 |
|
|
|
| 9 |
E |
1446 |
1426 |
2.94 |
|
|
|
| 9 |
E |
1446 |
1426 |
2.94 |
|
|
|
| 10 |
E |
884 |
872 |
4.47 |
|
|
|
| 10 |
E |
884 |
872 |
4.46 |
|
|
|
| 11 |
E |
838 |
826 |
72.64 |
|
|
|
| 11 |
E |
838 |
826 |
72.63 |
|
|
|
| 12 |
E |
477 |
470 |
14.28 |
|
|
|
| 12 |
E |
477 |
470 |
14.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12748.4 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12564.8 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 B97D3/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.354 |
|
|
|
| 2 |
C |
-0.510 |
|
|
|
| 3 |
H |
-0.078 |
|
|
|
| 4 |
H |
-0.078 |
|
|
|
| 5 |
H |
-0.078 |
|
|
|
| 6 |
H |
0.130 |
|
|
|
| 7 |
H |
0.130 |
|
|
|
| 8 |
H |
0.130 |
|
|
|
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 |
-0.697 |
0.697 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.295 |
0.000 |
0.000 |
| y |
0.000 |
-27.295 |
0.000 |
| z |
0.000 |
0.000 |
-27.309 |
|
| Traceless |
| | x | y | z |
| x |
0.007 |
0.000 |
0.000 |
| y |
0.000 |
0.007 |
0.000 |
| z |
0.000 |
0.000 |
-0.015 |
|
| Polar |
| 3z2-r2 | -0.030 |
| 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 |
6.262 |
0.000 |
0.000 |
| y |
0.000 |
6.262 |
0.000 |
| z |
0.000 |
0.000 |
7.362 |
<r2> (average value of r
2) Å
2
| <r2> |
60.685 |
| (<r2>)1/2 |
7.790 |