Vibrational Frequencies calculated at TPSSh/cc-pVDZ
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' |
1116 |
1085 |
123.16 |
16.33 |
0.38 |
0.55 |
2 |
A' |
664 |
646 |
39.35 |
23.06 |
0.25 |
0.40 |
3 |
A' |
361 |
351 |
8.82 |
8.36 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1070.6 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 1041.0 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.345 |
|
|
|
2 |
S |
0.498 |
|
|
|
3 |
S |
-0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.350 |
0.640 |
0.000 |
1.494 |
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 |
5.360 |
2.584 |
0.000 |
y |
2.584 |
6.643 |
0.000 |
z |
0.000 |
0.000 |
2.495 |
<r2> (average value of r
2) Å
2
<r2> |
78.135 |
(<r2>)1/2 |
8.839 |