Vibrational Frequencies calculated at PBE1PBE/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 |
A' |
1208 |
1148 |
143.99 |
17.51 |
0.41 |
0.58 |
2 |
A' |
704 |
669 |
48.00 |
27.33 |
0.26 |
0.41 |
3 |
A' |
385 |
366 |
12.55 |
7.68 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1148.6 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1091.5 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.425 |
|
|
|
2 |
S |
0.572 |
|
|
|
3 |
S |
-0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.337 |
0.692 |
0.000 |
1.505 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.104 |
-1.153 |
0.000 |
y |
-1.153 |
-30.655 |
0.000 |
z |
0.000 |
0.000 |
-28.897 |
|
Traceless |
| x | y | z |
x |
-4.328 |
-1.153 |
0.000 |
y |
-1.153 |
0.846 |
0.000 |
z |
0.000 |
0.000 |
3.482 |
|
Polar |
3z2-r2 | 6.964 |
x2-y2 | -3.449 |
xy | -1.153 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.356 |
2.626 |
0.000 |
y |
2.626 |
6.864 |
0.000 |
z |
0.000 |
0.000 |
2.624 |
<r2> (average value of r
2) Å
2
<r2> |
76.580 |
(<r2>)1/2 |
8.751 |