Vibrational Frequencies calculated at wB97X-D/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 |
A1' |
1086 |
1086 |
0.00 |
31.41 |
0.08 |
0.15 |
2 |
A2" |
478 |
478 |
39.29 |
0.00 |
0.75 |
0.86 |
3 |
E' |
1423 |
1423 |
197.50 |
5.30 |
0.75 |
0.86 |
3 |
E' |
1423 |
1423 |
197.58 |
5.30 |
0.75 |
0.86 |
4 |
E' |
516 |
516 |
30.14 |
3.82 |
0.75 |
0.86 |
4 |
E' |
516 |
516 |
30.14 |
3.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2720.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2720.9 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.239 |
|
|
|
2 |
O |
-0.413 |
|
|
|
3 |
O |
-0.413 |
|
|
|
4 |
O |
-0.413 |
|
|
|
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
Primitive |
| x | y | z |
x |
-31.203 |
0.000 |
0.000 |
y |
0.000 |
-31.203 |
0.000 |
z |
0.000 |
0.000 |
-24.642 |
|
Traceless |
| x | y | z |
x |
-3.281 |
0.000 |
0.000 |
y |
0.000 |
-3.281 |
0.000 |
z |
0.000 |
0.000 |
6.561 |
|
Polar |
3z2-r2 | 13.123 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.898 |
0.000 |
0.000 |
y |
0.000 |
3.898 |
0.000 |
z |
0.000 |
0.000 |
2.002 |
<r2> (average value of r
2) Å
2
<r2> |
67.856 |
(<r2>)1/2 |
8.237 |