Vibrational Frequencies calculated at wB97X-D/LANL2DZ
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' |
931 |
931 |
68.89 |
21.24 |
0.34 |
0.51 |
2 |
A' |
555 |
555 |
17.63 |
25.60 |
0.27 |
0.42 |
3 |
A' |
306 |
306 |
10.61 |
15.57 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 896.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 896.0 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 wB97X-D/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.495 |
|
|
|
2 |
S |
0.580 |
|
|
|
3 |
S |
-0.085 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.979 |
0.981 |
0.000 |
2.209 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.671 |
-1.724 |
0.000 |
y |
-1.724 |
-30.465 |
0.000 |
z |
0.000 |
0.000 |
-28.372 |
|
Traceless |
| x | y | z |
x |
-6.253 |
-1.724 |
0.000 |
y |
-1.724 |
1.557 |
0.000 |
z |
0.000 |
0.000 |
4.696 |
|
Polar |
3z2-r2 | 9.392 |
x2-y2 | -5.207 |
xy | -1.724 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.016 |
3.709 |
0.000 |
y |
3.709 |
7.165 |
0.000 |
z |
0.000 |
0.000 |
1.318 |
<r2> (average value of r
2) Å
2
<r2> |
60.267 |
(<r2>)1/2 |
7.763 |