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 |
1127 |
1115 |
311.34 |
|
|
|
2 |
A1 |
493 |
488 |
18.44 |
|
|
|
3 |
A1 |
288 |
286 |
0.15 |
|
|
|
4 |
B1 |
473 |
468 |
0.71 |
|
|
|
5 |
B2 |
756 |
748 |
255.17 |
|
|
|
6 |
B2 |
294 |
291 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1715.3 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 1697.7 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 |
C |
0.138 |
|
|
|
2 |
S |
-0.120 |
|
|
|
3 |
Cl |
-0.009 |
|
|
|
4 |
Cl |
-0.009 |
|
|
|
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 |
-0.652 |
0.652 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.298 |
0.000 |
0.000 |
y |
0.000 |
-42.180 |
0.000 |
z |
0.000 |
0.000 |
-42.523 |
|
Traceless |
| x | y | z |
x |
0.053 |
0.000 |
0.000 |
y |
0.000 |
0.230 |
0.000 |
z |
0.000 |
0.000 |
-0.283 |
|
Polar |
3z2-r2 | -0.567 |
x2-y2 | -0.118 |
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 |
4.524 |
0.000 |
0.000 |
y |
0.000 |
8.763 |
0.000 |
z |
0.000 |
0.000 |
10.904 |
<r2> (average value of r
2) Å
2
<r2> |
170.252 |
(<r2>)1/2 |
13.048 |