Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ
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' |
1246 |
1192 |
184.41 |
25.29 |
0.43 |
0.60 |
2 |
A' |
718 |
687 |
56.49 |
39.42 |
0.12 |
0.21 |
3 |
A' |
393 |
376 |
8.55 |
4.67 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 1179.0 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1127.9 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.619 |
|
|
|
2 |
S |
0.725 |
|
|
|
3 |
S |
-0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.490 |
0.269 |
0.000 |
1.514 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.325 |
-0.767 |
0.000 |
y |
-0.767 |
-29.657 |
0.000 |
z |
0.000 |
0.000 |
-29.025 |
|
Traceless |
| x | y | z |
x |
-4.984 |
-0.767 |
0.000 |
y |
-0.767 |
2.018 |
0.000 |
z |
0.000 |
0.000 |
2.966 |
|
Polar |
3z2-r2 | 5.932 |
x2-y2 | -4.668 |
xy | -0.767 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.206 |
2.065 |
0.000 |
y |
2.065 |
8.041 |
0.000 |
z |
0.000 |
0.000 |
4.643 |
<r2> (average value of r
2) Å
2
<r2> |
75.190 |
(<r2>)1/2 |
8.671 |