Vibrational Frequencies calculated at B3LYP/6-311G**
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 |
1134 |
1096 |
374.89 |
|
|
|
2 |
A1 |
491 |
475 |
25.24 |
|
|
|
3 |
A1 |
302 |
292 |
0.01 |
|
|
|
4 |
B1 |
487 |
471 |
2.89 |
|
|
|
5 |
B2 |
752 |
727 |
291.16 |
|
|
|
6 |
B2 |
310 |
300 |
1.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1737.6 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1679.9 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.327 |
|
|
|
2 |
S |
0.158 |
|
|
|
3 |
Cl |
0.085 |
|
|
|
4 |
Cl |
0.085 |
|
|
|
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 |
-0.419 |
0.419 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.558 |
0.000 |
0.000 |
y |
0.000 |
-43.972 |
0.000 |
z |
0.000 |
0.000 |
-43.748 |
|
Traceless |
| x | y | z |
x |
0.301 |
0.000 |
0.000 |
y |
0.000 |
-0.318 |
0.000 |
z |
0.000 |
0.000 |
0.017 |
|
Polar |
3z2-r2 | 0.035 |
x2-y2 | 0.413 |
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 |
3.151 |
0.000 |
0.000 |
y |
0.000 |
8.092 |
0.000 |
z |
0.000 |
0.000 |
10.658 |
<r2> (average value of r
2) Å
2
<r2> |
171.571 |
(<r2>)1/2 |
13.098 |