Vibrational Frequencies calculated at LSDA/6-311G**
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 |
1232 |
1217 |
140.54 |
|
|
|
2 |
A |
551 |
544 |
25.89 |
|
|
|
3 |
A |
300 |
297 |
14.72 |
|
|
|
4 |
A |
107 |
106 |
0.09 |
|
|
|
5 |
B |
551 |
544 |
105.56 |
|
|
|
6 |
B |
380 |
375 |
97.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1560.6 cm
-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 1541.4 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 LSDA/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.036 |
|
|
|
2 |
O |
-0.036 |
|
|
|
3 |
Cl |
0.036 |
|
|
|
4 |
Cl |
0.036 |
|
|
|
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 |
0.418 |
0.418 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.621 |
-0.689 |
0.000 |
y |
-0.689 |
-36.713 |
0.000 |
z |
0.000 |
0.000 |
-34.952 |
|
Traceless |
| x | y | z |
x |
-0.788 |
-0.689 |
0.000 |
y |
-0.689 |
-0.927 |
0.000 |
z |
0.000 |
0.000 |
1.715 |
|
Polar |
3z2-r2 | 3.430 |
x2-y2 | 0.093 |
xy | -0.689 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.566 |
-1.616 |
0.000 |
y |
-1.616 |
12.026 |
0.000 |
z |
0.000 |
0.000 |
4.308 |
<r2> (average value of r
2) Å
2
<r2> |
160.419 |
(<r2>)1/2 |
12.666 |