Vibrational Frequencies calculated at HSEh1PBE/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 |
1173 |
1116 |
352.01 |
|
|
|
2 |
A1 |
519 |
494 |
19.41 |
|
|
|
3 |
A1 |
307 |
292 |
0.25 |
|
|
|
4 |
B1 |
498 |
474 |
0.96 |
|
|
|
5 |
B2 |
825 |
785 |
274.14 |
|
|
|
6 |
B2 |
315 |
299 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1818.5 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1729.4 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 HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.307 |
|
|
|
2 |
S |
0.068 |
|
|
|
3 |
Cl |
0.120 |
|
|
|
4 |
Cl |
0.120 |
|
|
|
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 |
-0.657 |
0.657 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.513 |
0.000 |
0.000 |
y |
0.000 |
-42.781 |
0.000 |
z |
0.000 |
0.000 |
-42.968 |
|
Traceless |
| x | y | z |
x |
0.362 |
0.000 |
0.000 |
y |
0.000 |
-0.041 |
0.000 |
z |
0.000 |
0.000 |
-0.321 |
|
Polar |
3z2-r2 | -0.642 |
x2-y2 | 0.268 |
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 |
3.334 |
0.000 |
0.000 |
y |
0.000 |
7.525 |
0.000 |
z |
0.000 |
0.000 |
10.053 |
<r2> (average value of r
2) Å
2
<r2> |
168.840 |
(<r2>)1/2 |
12.994 |