Vibrational Frequencies calculated at M06-2X/STO-3G
| 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 |
3395 |
3395 |
0.22 |
|
|
|
| 2 |
A1 |
2721 |
2721 |
0.16 |
|
|
|
| 3 |
A1 |
1542 |
1542 |
0.39 |
|
|
|
| 4 |
A1 |
1071 |
1071 |
116.73 |
|
|
|
| 5 |
A1 |
633 |
633 |
5.27 |
|
|
|
| 6 |
A2 |
239 |
239 |
0.00 |
|
|
|
| 7 |
E |
3556 |
3556 |
0.04 |
|
|
|
| 7 |
E |
3556 |
3556 |
0.04 |
|
|
|
| 8 |
E |
2589 |
2589 |
0.01 |
|
|
|
| 8 |
E |
2589 |
2589 |
0.01 |
|
|
|
| 9 |
E |
1720 |
1720 |
2.31 |
|
|
|
| 9 |
E |
1720 |
1720 |
2.27 |
|
|
|
| 10 |
E |
1115 |
1115 |
3.17 |
|
|
|
| 10 |
E |
1115 |
1115 |
3.16 |
|
|
|
| 11 |
E |
1013 |
1013 |
61.31 |
|
|
|
| 11 |
E |
1013 |
1013 |
61.24 |
|
|
|
| 12 |
E |
712 |
712 |
6.99 |
|
|
|
| 12 |
E |
712 |
712 |
7.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15506.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15506.1 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 M06-2X/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ge |
0.457 |
|
|
|
| 2 |
C |
-0.368 |
|
|
|
| 3 |
H |
-0.100 |
|
|
|
| 4 |
H |
-0.100 |
|
|
|
| 5 |
H |
-0.100 |
|
|
|
| 6 |
H |
0.070 |
|
|
|
| 7 |
H |
0.070 |
|
|
|
| 8 |
H |
0.070 |
|
|
|
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 |
-0.102 |
0.102 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.022 |
0.000 |
0.000 |
| y |
0.000 |
-25.022 |
0.000 |
| z |
0.000 |
0.000 |
-25.202 |
|
| Traceless |
| | x | y | z |
| x |
0.090 |
0.000 |
0.000 |
| y |
0.000 |
0.090 |
0.000 |
| z |
0.000 |
0.000 |
-0.180 |
|
| Polar |
| 3z2-r2 | -0.360 |
| 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 |
2.079 |
0.000 |
0.000 |
| y |
0.000 |
2.081 |
-0.002 |
| z |
0.000 |
-0.002 |
2.505 |
<r2> (average value of r
2) Å
2
| <r2> |
55.073 |
| (<r2>)1/2 |
7.421 |