Vibrational Frequencies calculated at HF/SDD
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 |
733 |
660 |
78.54 |
|
|
|
2 |
A1 |
453 |
408 |
59.63 |
|
|
|
3 |
A1 |
301 |
271 |
7.09 |
|
|
|
4 |
A1 |
158 |
142 |
0.27 |
|
|
|
5 |
A2 |
198 |
178 |
0.00 |
|
|
|
6 |
B1 |
505 |
455 |
163.92 |
|
|
|
7 |
B1 |
274 |
247 |
11.16 |
|
|
|
8 |
B2 |
827 |
745 |
16.32 |
|
|
|
9 |
B2 |
256 |
231 |
15.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1852.4 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 1667.9 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.222 |
|
|
|
2 |
O |
-0.591 |
|
|
|
3 |
O |
-0.591 |
|
|
|
4 |
Cl |
-0.020 |
|
|
|
5 |
Cl |
-0.020 |
|
|
|
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 |
-2.546 |
2.546 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.166 |
0.000 |
0.000 |
y |
0.000 |
-57.543 |
0.000 |
z |
0.000 |
0.000 |
-53.909 |
|
Traceless |
| x | y | z |
x |
7.560 |
0.000 |
0.000 |
y |
0.000 |
-6.505 |
0.000 |
z |
0.000 |
0.000 |
-1.055 |
|
Polar |
3z2-r2 | -2.110 |
x2-y2 | 9.377 |
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 |
11.873 |
0.000 |
0.000 |
y |
0.000 |
5.318 |
0.000 |
z |
0.000 |
0.000 |
8.758 |
<r2> (average value of r
2) Å
2
<r2> |
221.971 |
(<r2>)1/2 |
14.899 |