Vibrational Frequencies calculated at PBEPBE/6-31G*
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' |
1196 |
1179 |
119.25 |
|
|
|
2 |
A' |
447 |
441 |
58.29 |
|
|
|
3 |
A' |
305 |
300 |
9.41 |
|
|
|
4 |
A' |
160 |
158 |
0.32 |
|
|
|
5 |
A" |
404 |
398 |
175.13 |
|
|
|
6 |
A" |
252 |
248 |
7.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1382.1 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 1362.4 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.655 |
|
|
|
2 |
O |
-0.352 |
|
|
|
3 |
Cl |
-0.152 |
|
|
|
4 |
Cl |
-0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.234 |
0.908 |
0.000 |
1.532 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.918 |
2.022 |
0.000 |
y |
2.022 |
-43.073 |
0.000 |
z |
0.000 |
0.000 |
-44.515 |
|
Traceless |
| x | y | z |
x |
-0.123 |
2.022 |
0.000 |
y |
2.022 |
1.144 |
0.000 |
z |
0.000 |
0.000 |
-1.020 |
|
Polar |
3z2-r2 | -2.040 |
x2-y2 | -0.845 |
xy | 2.022 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.031 |
-1.141 |
0.000 |
y |
-1.141 |
6.924 |
0.000 |
z |
0.000 |
0.000 |
9.519 |
<r2> (average value of r
2) Å
2
<r2> |
171.564 |
(<r2>)1/2 |
13.098 |