Vibrational Frequencies calculated at TPSSh/3-21G*
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 |
3385 |
3269 |
7.36 |
|
|
|
2 |
A |
2580 |
2491 |
60.95 |
|
|
|
3 |
A |
1241 |
1199 |
37.68 |
|
|
|
4 |
A |
987 |
953 |
4.92 |
|
|
|
5 |
A |
730 |
705 |
25.27 |
|
|
|
6 |
A |
530 |
512 |
93.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4726.2 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4564.1 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.086 |
|
|
|
2 |
O |
-0.552 |
|
|
|
3 |
H |
0.099 |
|
|
|
4 |
H |
0.367 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.082 |
0.916 |
1.759 |
1.985 |
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 |
3.403 |
-0.377 |
0.252 |
y |
-0.377 |
2.423 |
-0.007 |
z |
0.252 |
-0.007 |
1.846 |
<r2> (average value of r
2) Å
2
<r2> |
32.470 |
(<r2>)1/2 |
5.698 |