Vibrational Frequencies calculated at HSEh1PBE/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 |
A' |
1187 |
1140 |
164.57 |
19.30 |
0.42 |
0.59 |
2 |
A' |
687 |
660 |
56.03 |
29.50 |
0.28 |
0.44 |
3 |
A' |
388 |
372 |
13.10 |
8.38 |
0.65 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1130.9 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1086.1 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.403 |
|
|
|
2 |
S |
0.570 |
|
|
|
3 |
S |
-0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.508 |
0.674 |
0.000 |
1.652 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.960 |
-1.384 |
0.000 |
y |
-1.384 |
-30.963 |
0.000 |
z |
0.000 |
0.000 |
-29.145 |
|
Traceless |
| x | y | z |
x |
-4.906 |
-1.384 |
0.000 |
y |
-1.384 |
1.089 |
0.000 |
z |
0.000 |
0.000 |
3.817 |
|
Polar |
3z2-r2 | 7.633 |
x2-y2 | -3.997 |
xy | -1.384 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.411 |
2.720 |
0.000 |
y |
2.720 |
7.096 |
0.000 |
z |
0.000 |
0.000 |
2.530 |
<r2> (average value of r
2) Å
2
<r2> |
76.691 |
(<r2>)1/2 |
8.757 |