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 |
A' |
1226 |
1204 |
89.45 |
|
|
|
2 |
A' |
460 |
452 |
64.47 |
|
|
|
3 |
A' |
309 |
303 |
9.65 |
|
|
|
4 |
A' |
171 |
168 |
0.51 |
|
|
|
5 |
A" |
405 |
398 |
178.03 |
|
|
|
6 |
A" |
251 |
247 |
8.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1411.2 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 1385.8 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 |
0.619 |
|
|
|
2 |
O |
-0.284 |
|
|
|
3 |
Cl |
-0.168 |
|
|
|
4 |
Cl |
-0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.135 |
0.980 |
0.000 |
1.500 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.945 |
1.913 |
0.000 |
y |
1.913 |
-43.110 |
0.000 |
z |
0.000 |
0.000 |
-44.632 |
|
Traceless |
| x | y | z |
x |
-0.074 |
1.913 |
0.000 |
y |
1.913 |
1.178 |
0.000 |
z |
0.000 |
0.000 |
-1.105 |
|
Polar |
3z2-r2 | -2.210 |
x2-y2 | -0.835 |
xy | 1.913 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.563 |
-1.037 |
0.000 |
y |
-1.037 |
6.367 |
0.000 |
z |
0.000 |
0.000 |
8.546 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |