Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
1069 |
1063 |
127.63 |
|
|
|
2 |
A1 |
488 |
485 |
87.63 |
|
|
|
3 |
A1 |
319 |
317 |
4.28 |
|
|
|
4 |
A1 |
171 |
170 |
0.03 |
|
|
|
5 |
A2 |
235 |
234 |
0.00 |
|
|
|
6 |
B1 |
498 |
495 |
255.51 |
|
|
|
7 |
B1 |
308 |
306 |
9.96 |
|
|
|
8 |
B2 |
1287 |
1281 |
149.21 |
|
|
|
9 |
B2 |
307 |
306 |
5.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2340.7 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 2328.3 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.462 |
|
|
|
2 |
O |
-0.293 |
|
|
|
3 |
O |
-0.293 |
|
|
|
4 |
Cl |
0.062 |
|
|
|
5 |
Cl |
0.062 |
|
|
|
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 |
-1.144 |
1.144 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.871 |
0.000 |
0.000 |
y |
0.000 |
-52.733 |
0.000 |
z |
0.000 |
0.000 |
-49.999 |
|
Traceless |
| x | y | z |
x |
4.495 |
0.000 |
0.000 |
y |
0.000 |
-4.298 |
0.000 |
z |
0.000 |
0.000 |
-0.197 |
|
Polar |
3z2-r2 | -0.394 |
x2-y2 | 5.862 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
202.665 |
(<r2>)1/2 |
14.236 |