Vibrational Frequencies calculated at TPSSh/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 |
1127 |
1081 |
25.11 |
20.84 |
0.20 |
0.34 |
2 |
A1 |
495 |
475 |
31.61 |
3.77 |
0.72 |
0.84 |
3 |
B2 |
1326 |
1272 |
160.08 |
9.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1473.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1413.9 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 TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.814 |
|
|
|
2 |
O |
-0.407 |
|
|
|
3 |
O |
-0.407 |
|
|
|
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 |
1.695 |
1.695 |
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 |
1.941 |
0.000 |
0.000 |
y |
0.000 |
4.385 |
0.000 |
z |
0.000 |
0.000 |
2.383 |
<r2> (average value of r
2) Å
2
<r2> |
44.562 |
(<r2>)1/2 |
6.675 |