Vibrational Frequencies calculated at HSEh1PBE/6-31G**
| 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 |
3088 |
2947 |
5.88 |
|
|
|
| 2 |
A1 |
2266 |
2163 |
63.20 |
|
|
|
| 3 |
A1 |
1291 |
1232 |
2.99 |
|
|
|
| 4 |
A1 |
846 |
808 |
124.45 |
|
|
|
| 5 |
A1 |
633 |
604 |
15.69 |
|
|
|
| 6 |
A2 |
187 |
179 |
0.00 |
|
|
|
| 7 |
E |
3189 |
3043 |
5.65 |
|
|
|
| 7 |
E |
3189 |
3043 |
5.66 |
|
|
|
| 8 |
E |
2281 |
2177 |
133.27 |
|
|
|
| 8 |
E |
2281 |
2177 |
133.28 |
|
|
|
| 9 |
E |
1481 |
1413 |
2.26 |
|
|
|
| 9 |
E |
1481 |
1413 |
2.26 |
|
|
|
| 10 |
E |
916 |
874 |
2.87 |
|
|
|
| 10 |
E |
916 |
874 |
2.87 |
|
|
|
| 11 |
E |
857 |
817 |
74.51 |
|
|
|
| 11 |
E |
857 |
817 |
74.51 |
|
|
|
| 12 |
E |
495 |
472 |
9.71 |
|
|
|
| 12 |
E |
495 |
472 |
9.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13372.9 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12761.8 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 HSEh1PBE/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.074 |
|
|
|
| 2 |
C |
-0.534 |
|
|
|
| 3 |
H |
0.000 |
|
|
|
| 4 |
H |
0.000 |
|
|
|
| 5 |
H |
0.000 |
|
|
|
| 6 |
H |
0.153 |
|
|
|
| 7 |
H |
0.153 |
|
|
|
| 8 |
H |
0.153 |
|
|
|
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 |
-0.857 |
0.857 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.008 |
0.000 |
0.000 |
| y |
0.000 |
-27.008 |
0.000 |
| z |
0.000 |
0.000 |
-26.730 |
|
| Traceless |
| | x | y | z |
| x |
-0.139 |
0.000 |
0.000 |
| y |
0.000 |
-0.139 |
0.000 |
| z |
0.000 |
0.000 |
0.278 |
|
| Polar |
| 3z2-r2 | 0.556 |
| 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 |
5.440 |
0.000 |
0.000 |
| y |
0.000 |
5.440 |
0.000 |
| z |
0.000 |
0.000 |
6.341 |
<r2> (average value of r
2) Å
2
| <r2> |
59.148 |
| (<r2>)1/2 |
7.691 |