Vibrational Frequencies calculated at LSDA/3-21G*
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 |
1170 |
1149 |
109.42 |
|
|
|
2 |
A1 |
528 |
518 |
99.91 |
|
|
|
3 |
A1 |
373 |
366 |
3.12 |
|
|
|
4 |
A1 |
200 |
196 |
0.08 |
|
|
|
5 |
A2 |
246 |
242 |
0.00 |
|
|
|
6 |
B1 |
537 |
527 |
298.81 |
|
|
|
7 |
B1 |
343 |
337 |
3.94 |
|
|
|
8 |
B2 |
1436 |
1411 |
104.46 |
|
|
|
9 |
B2 |
334 |
328 |
7.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2583.5 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 2537.0 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.753 |
|
|
|
2 |
O |
-0.293 |
|
|
|
3 |
O |
-0.293 |
|
|
|
4 |
Cl |
-0.084 |
|
|
|
5 |
Cl |
-0.084 |
|
|
|
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 |
-0.915 |
0.915 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.568 |
0.000 |
0.000 |
y |
0.000 |
-51.061 |
0.000 |
z |
0.000 |
0.000 |
-48.730 |
|
Traceless |
| x | y | z |
x |
3.327 |
0.000 |
0.000 |
y |
0.000 |
-3.412 |
0.000 |
z |
0.000 |
0.000 |
0.085 |
|
Polar |
3z2-r2 | 0.170 |
x2-y2 | 4.493 |
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 |
7.654 |
0.000 |
0.000 |
y |
0.000 |
4.574 |
0.000 |
z |
0.000 |
0.000 |
6.163 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |