Vibrational Frequencies calculated at BLYP/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 |
1090 |
1084 |
305.74 |
|
|
|
2 |
A1 |
467 |
464 |
21.02 |
|
|
|
3 |
A1 |
283 |
282 |
0.09 |
|
|
|
4 |
B1 |
464 |
462 |
0.47 |
|
|
|
5 |
B2 |
696 |
692 |
258.05 |
|
|
|
6 |
B2 |
290 |
288 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1645.0 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1636.0 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.208 |
|
|
|
2 |
S |
-0.130 |
|
|
|
3 |
Cl |
-0.039 |
|
|
|
4 |
Cl |
-0.039 |
|
|
|
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 |
-0.521 |
0.521 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.383 |
0.000 |
0.000 |
y |
0.000 |
-42.511 |
0.000 |
z |
0.000 |
0.000 |
-42.632 |
|
Traceless |
| x | y | z |
x |
0.188 |
0.000 |
0.000 |
y |
0.000 |
-0.003 |
0.000 |
z |
0.000 |
0.000 |
-0.185 |
|
Polar |
3z2-r2 | -0.370 |
x2-y2 | 0.128 |
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 |
4.516 |
0.000 |
0.000 |
y |
0.000 |
8.888 |
0.000 |
z |
0.000 |
0.000 |
10.987 |
<r2> (average value of r
2) Å
2
<r2> |
173.073 |
(<r2>)1/2 |
13.156 |