Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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' |
1266 |
1209 |
187.69 |
24.66 |
0.39 |
0.56 |
2 |
A' |
730 |
697 |
59.27 |
30.27 |
0.22 |
0.35 |
3 |
A' |
401 |
384 |
9.31 |
6.64 |
0.59 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 1198.4 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 1144.7 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.354 |
|
|
|
2 |
S |
0.478 |
|
|
|
3 |
S |
-0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.491 |
0.265 |
0.000 |
1.514 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.966 |
-0.863 |
0.000 |
y |
-0.863 |
-29.539 |
0.000 |
z |
0.000 |
0.000 |
-28.639 |
|
Traceless |
| x | y | z |
x |
-4.877 |
-0.863 |
0.000 |
y |
-0.863 |
1.763 |
0.000 |
z |
0.000 |
0.000 |
3.114 |
|
Polar |
3z2-r2 | 6.228 |
x2-y2 | -4.427 |
xy | -0.863 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.896 |
2.269 |
0.000 |
y |
2.269 |
7.185 |
0.000 |
z |
0.000 |
0.000 |
3.295 |
<r2> (average value of r
2) Å
2
<r2> |
74.376 |
(<r2>)1/2 |
8.624 |