Vibrational Frequencies calculated at B3LYPultrafine/6-31G*
| 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 |
529 |
507 |
8.47 |
|
|
|
| 2 |
A |
425 |
407 |
38.95 |
|
|
|
| 3 |
A |
199 |
190 |
0.51 |
|
|
|
| 4 |
A |
94 |
90 |
0.35 |
|
|
|
| 5 |
B |
413 |
396 |
121.96 |
|
|
|
| 6 |
B |
230 |
220 |
8.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 944.9 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 905.2 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 B3LYPultrafine/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.149 |
|
|
|
| 2 |
S |
0.149 |
|
|
|
| 3 |
Cl |
-0.149 |
|
|
|
| 4 |
Cl |
-0.149 |
|
|
|
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 |
1.318 |
1.318 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-50.892 |
1.290 |
0.000 |
| y |
1.290 |
-53.227 |
0.000 |
| z |
0.000 |
0.000 |
-50.303 |
|
| Traceless |
| | x | y | z |
| x |
0.873 |
1.290 |
0.000 |
| y |
1.290 |
-2.630 |
0.000 |
| z |
0.000 |
0.000 |
1.757 |
|
| Polar |
| 3z2-r2 | 3.514 |
| x2-y2 | 2.335 |
| xy | 1.290 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.376 |
-0.772 |
0.000 |
| y |
-0.772 |
14.255 |
0.000 |
| z |
0.000 |
0.000 |
7.173 |
<r2> (average value of r
2) Å
2
| <r2> |
260.891 |
| (<r2>)1/2 |
16.152 |