Vibrational Frequencies calculated at PBEPBE/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 |
873 |
861 |
6.55 |
28.04 |
0.22 |
0.36 |
2 |
A1 |
394 |
389 |
16.30 |
5.78 |
0.68 |
0.81 |
3 |
B2 |
1008 |
994 |
62.75 |
8.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1137.2 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 1121.7 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.841 |
|
|
|
2 |
O |
-0.420 |
|
|
|
3 |
O |
-0.420 |
|
|
|
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 |
1.836 |
1.836 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.525 |
0.000 |
0.000 |
y |
0.000 |
-26.071 |
0.000 |
z |
0.000 |
0.000 |
-21.765 |
|
Traceless |
| x | y | z |
x |
2.393 |
0.000 |
0.000 |
y |
0.000 |
-4.426 |
0.000 |
z |
0.000 |
0.000 |
2.033 |
|
Polar |
3z2-r2 | 4.066 |
x2-y2 | 4.547 |
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 |
1.547 |
0.000 |
0.000 |
y |
0.000 |
5.182 |
0.000 |
z |
0.000 |
0.000 |
2.169 |
<r2> (average value of r
2) Å
2
<r2> |
47.823 |
(<r2>)1/2 |
6.915 |