Vibrational Frequencies calculated at LSDA/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 |
A |
1040 |
1019 |
87.37 |
|
|
|
2 |
A |
535 |
524 |
23.63 |
|
|
|
3 |
A |
312 |
306 |
5.16 |
|
|
|
4 |
A |
97 |
95 |
0.00 |
|
|
|
5 |
B |
535 |
524 |
115.79 |
|
|
|
6 |
B |
384 |
376 |
32.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1451.1 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 1421.6 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 LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.062 |
|
|
|
2 |
O |
-0.062 |
|
|
|
3 |
Cl |
0.062 |
|
|
|
4 |
Cl |
0.062 |
|
|
|
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 |
0.233 |
0.233 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.995 |
-0.741 |
0.000 |
y |
-0.741 |
-35.827 |
0.000 |
z |
0.000 |
0.000 |
-34.721 |
|
Traceless |
| x | y | z |
x |
-0.721 |
-0.741 |
0.000 |
y |
-0.741 |
-0.469 |
0.000 |
z |
0.000 |
0.000 |
1.190 |
|
Polar |
3z2-r2 | 2.380 |
x2-y2 | -0.168 |
xy | -0.741 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.148 |
-1.653 |
0.000 |
y |
-1.653 |
11.964 |
0.000 |
z |
0.000 |
0.000 |
3.971 |
<r2> (average value of r
2) Å
2
<r2> |
169.148 |
(<r2>)1/2 |
13.006 |