Vibrational Frequencies calculated at TPSSh/cc-pVTZ
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 |
3759 |
3640 |
59.93 |
|
|
|
2 |
A |
2605 |
2523 |
20.06 |
|
|
|
3 |
A |
1206 |
1167 |
39.26 |
|
|
|
4 |
A |
1007 |
976 |
1.52 |
|
|
|
5 |
A |
766 |
742 |
50.30 |
|
|
|
6 |
A |
492 |
476 |
74.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4917.6 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 4761.7 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.044 |
|
|
|
2 |
O |
-0.349 |
|
|
|
3 |
H |
0.077 |
|
|
|
4 |
H |
0.228 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.096 |
0.807 |
1.445 |
1.658 |
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 |
4.088 |
-0.205 |
0.105 |
y |
-0.205 |
3.280 |
0.002 |
z |
0.105 |
0.002 |
2.755 |
<r2> (average value of r
2) Å
2
<r2> |
31.753 |
(<r2>)1/2 |
5.635 |