Vibrational Frequencies calculated at M06-2X/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 |
A1 |
1202 |
1138 |
357.36 |
|
|
|
2 |
A1 |
522 |
494 |
20.32 |
|
|
|
3 |
A1 |
301 |
285 |
0.19 |
|
|
|
4 |
B1 |
484 |
458 |
0.68 |
|
|
|
5 |
B2 |
825 |
781 |
262.26 |
|
|
|
6 |
B2 |
309 |
293 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1821.5 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 1725.0 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 M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.282 |
|
|
|
2 |
S |
0.072 |
|
|
|
3 |
Cl |
0.105 |
|
|
|
4 |
Cl |
0.105 |
|
|
|
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 |
-0.486 |
0.486 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.645 |
0.000 |
0.000 |
y |
0.000 |
-43.128 |
0.000 |
z |
0.000 |
0.000 |
-42.956 |
|
Traceless |
| x | y | z |
x |
0.397 |
0.000 |
0.000 |
y |
0.000 |
-0.327 |
0.000 |
z |
0.000 |
0.000 |
-0.070 |
|
Polar |
3z2-r2 | -0.139 |
x2-y2 | 0.482 |
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 |
3.363 |
0.000 |
0.000 |
y |
0.000 |
7.476 |
0.000 |
z |
0.000 |
0.000 |
10.081 |
<r2> (average value of r
2) Å
2
<r2> |
168.771 |
(<r2>)1/2 |
12.991 |