Vibrational Frequencies calculated at B97D3/Def2TZVPP
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 |
379 |
374 |
41.98 |
16.21 |
0.14 |
0.25 |
2 |
A1 |
148 |
146 |
1.67 |
5.15 |
0.62 |
0.77 |
3 |
B2 |
358 |
353 |
111.14 |
10.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 442.6 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 436.6 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ge |
0.583 |
|
|
|
2 |
Cl |
-0.292 |
|
|
|
3 |
Cl |
-0.292 |
|
|
|
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 |
2.102 |
2.102 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.776 |
0.000 |
0.000 |
y |
0.000 |
-45.866 |
0.000 |
z |
0.000 |
0.000 |
-41.579 |
|
Traceless |
| x | y | z |
x |
3.947 |
0.000 |
0.000 |
y |
0.000 |
-5.188 |
0.000 |
z |
0.000 |
0.000 |
1.242 |
|
Polar |
3z2-r2 | 2.483 |
x2-y2 | 6.090 |
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 |
5.459 |
0.000 |
0.000 |
y |
0.000 |
10.895 |
0.000 |
z |
0.000 |
0.000 |
8.180 |
<r2> (average value of r
2) Å
2
<r2> |
158.494 |
(<r2>)1/2 |
12.589 |