Vibrational Frequencies calculated at TPSSh/6-311G*
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' |
1015 |
978 |
0.00 |
31.78 |
0.09 |
0.16 |
2 |
A2" |
456 |
440 |
34.69 |
0.00 |
0.75 |
0.86 |
3 |
E' |
1338 |
1289 |
186.10 |
5.74 |
0.75 |
0.86 |
3 |
E' |
1338 |
1289 |
186.10 |
5.74 |
0.75 |
0.86 |
4 |
E' |
491 |
473 |
27.85 |
5.01 |
0.75 |
0.86 |
4 |
E' |
491 |
473 |
27.85 |
5.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2563.8 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 2469.5 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.152 |
|
|
|
2 |
O |
-0.384 |
|
|
|
3 |
O |
-0.384 |
|
|
|
4 |
O |
-0.384 |
|
|
|
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 |
0.000 |
0.000 |
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 |
4.163 |
0.000 |
0.000 |
y |
0.000 |
4.163 |
0.000 |
z |
0.000 |
0.000 |
1.950 |
<r2> (average value of r
2) Å
2
<r2> |
68.828 |
(<r2>)1/2 |
8.296 |