Vibrational Frequencies calculated at TPSSh/cc-pVQZ
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' |
1176 |
1176 |
148.31 |
20.23 |
0.40 |
0.58 |
2 |
A' |
688 |
688 |
47.84 |
28.70 |
0.17 |
0.29 |
3 |
A' |
379 |
379 |
7.17 |
6.34 |
0.52 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 1121.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1121.2 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 TPSSh/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.370 |
|
|
|
2 |
S |
0.495 |
|
|
|
3 |
S |
-0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.373 |
0.246 |
0.000 |
1.395 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.567 |
2.214 |
0.000 |
y |
2.214 |
7.695 |
0.000 |
z |
0.000 |
0.000 |
3.981 |
<r2> (average value of r
2) Å
2
<r2> |
76.059 |
(<r2>)1/2 |
8.721 |