Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
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 |
1147 |
1135 |
110.73 |
|
|
|
2 |
A1 |
526 |
520 |
83.79 |
|
|
|
3 |
A1 |
367 |
363 |
1.72 |
|
|
|
4 |
A1 |
189 |
187 |
0.05 |
|
|
|
5 |
A2 |
251 |
248 |
0.00 |
|
|
|
6 |
B1 |
544 |
539 |
265.27 |
|
|
|
7 |
B1 |
347 |
344 |
4.77 |
|
|
|
8 |
B2 |
1393 |
1378 |
117.02 |
|
|
|
9 |
B2 |
330 |
327 |
3.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2546.9 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2520.6 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.452 |
|
|
|
2 |
O |
-0.139 |
|
|
|
3 |
O |
-0.139 |
|
|
|
4 |
Cl |
-0.087 |
|
|
|
5 |
Cl |
-0.087 |
|
|
|
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 |
-1.102 |
1.102 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.843 |
0.000 |
0.000 |
y |
0.000 |
-50.126 |
0.000 |
z |
0.000 |
0.000 |
-47.703 |
|
Traceless |
| x | y | z |
x |
4.072 |
0.000 |
0.000 |
y |
0.000 |
-3.853 |
0.000 |
z |
0.000 |
0.000 |
-0.219 |
|
Polar |
3z2-r2 | -0.438 |
x2-y2 | 5.284 |
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 |
9.183 |
0.000 |
0.000 |
y |
0.000 |
5.986 |
0.000 |
z |
0.000 |
0.000 |
7.481 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |