Vibrational Frequencies calculated at HF/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 |
A |
1093 |
991 |
5.10 |
|
|
|
2 |
A |
841 |
762 |
0.19 |
|
|
|
3 |
A |
394 |
357 |
1.58 |
|
|
|
4 |
A |
116 |
105 |
0.41 |
|
|
|
5 |
B |
848 |
769 |
0.06 |
|
|
|
6 |
B |
524 |
475 |
1.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1907.8 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 1729.2 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.094 |
|
|
|
2 |
O |
-0.094 |
|
|
|
3 |
Cl |
0.094 |
|
|
|
4 |
Cl |
0.094 |
|
|
|
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 |
-0.912 |
0.912 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.491 |
-1.440 |
0.000 |
y |
-1.440 |
-32.625 |
0.000 |
z |
0.000 |
0.000 |
-35.039 |
|
Traceless |
| x | y | z |
x |
-1.659 |
-1.440 |
0.000 |
y |
-1.440 |
2.641 |
0.000 |
z |
0.000 |
0.000 |
-0.981 |
|
Polar |
3z2-r2 | -1.963 |
x2-y2 | -2.867 |
xy | -1.440 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.495 |
-0.806 |
0.000 |
y |
-0.806 |
7.090 |
0.000 |
z |
0.000 |
0.000 |
4.177 |
<r2> (average value of r
2) Å
2
<r2> |
135.809 |
(<r2>)1/2 |
11.654 |