Vibrational Frequencies calculated at B3PW91/6-311G**
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' |
1258 |
1211 |
185.62 |
|
|
|
2 |
A' |
471 |
453 |
79.05 |
|
|
|
3 |
A' |
327 |
315 |
12.52 |
|
|
|
4 |
A' |
177 |
170 |
0.23 |
|
|
|
5 |
A" |
423 |
408 |
204.20 |
|
|
|
6 |
A" |
268 |
258 |
10.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1461.4 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1407.5 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.756 |
|
|
|
2 |
O |
-0.385 |
|
|
|
3 |
Cl |
-0.185 |
|
|
|
4 |
Cl |
-0.185 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.568 |
0.877 |
0.000 |
1.797 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.013 |
2.672 |
0.000 |
y |
2.672 |
-43.987 |
0.000 |
z |
0.000 |
0.000 |
-45.257 |
|
Traceless |
| x | y | z |
x |
-0.391 |
2.672 |
0.000 |
y |
2.672 |
1.147 |
0.000 |
z |
0.000 |
0.000 |
-0.757 |
|
Polar |
3z2-r2 | -1.513 |
x2-y2 | -1.026 |
xy | 2.672 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.947 |
-1.104 |
0.000 |
y |
-1.104 |
6.959 |
0.000 |
z |
0.000 |
0.000 |
9.250 |
<r2> (average value of r
2) Å
2
<r2> |
168.052 |
(<r2>)1/2 |
12.963 |