Vibrational Frequencies calculated at B3LYP/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 |
A |
542 |
523 |
7.53 |
|
|
|
2 |
A |
451 |
435 |
36.26 |
|
|
|
3 |
A |
203 |
196 |
0.41 |
|
|
|
4 |
A |
98 |
94 |
0.17 |
|
|
|
5 |
B |
438 |
423 |
125.35 |
|
|
|
6 |
B |
235 |
226 |
6.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 983.3 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 948.9 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.129 |
|
|
|
2 |
S |
0.129 |
|
|
|
3 |
Cl |
-0.129 |
|
|
|
4 |
Cl |
-0.129 |
|
|
|
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 |
1.065 |
1.065 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.639 |
0.666 |
0.000 |
y |
0.666 |
-51.776 |
0.000 |
z |
0.000 |
0.000 |
-49.335 |
|
Traceless |
| x | y | z |
x |
0.917 |
0.666 |
0.000 |
y |
0.666 |
-2.289 |
0.000 |
z |
0.000 |
0.000 |
1.372 |
|
Polar |
3z2-r2 | 2.743 |
x2-y2 | 2.137 |
xy | 0.666 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.613 |
0.974 |
0.000 |
y |
0.974 |
14.699 |
0.000 |
z |
0.000 |
0.000 |
8.145 |
<r2> (average value of r
2) Å
2
<r2> |
254.510 |
(<r2>)1/2 |
15.953 |