Vibrational Frequencies calculated at wB97X-D/STO-3G
| 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' |
1056 |
1056 |
21.28 |
7.62 |
0.27 |
0.42 |
| 2 |
A' |
714 |
714 |
2.56 |
11.55 |
0.26 |
0.42 |
| 3 |
A' |
340 |
340 |
7.91 |
5.82 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1055.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1055.0 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.258 |
|
|
|
| 2 |
S |
0.353 |
|
|
|
| 3 |
S |
-0.095 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.842 |
0.949 |
0.000 |
1.268 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.728 |
-1.048 |
0.000 |
| y |
-1.048 |
-27.022 |
0.000 |
| z |
0.000 |
0.000 |
-24.570 |
|
| Traceless |
| | x | y | z |
| x |
-3.932 |
-1.048 |
0.000 |
| y |
-1.048 |
0.127 |
0.000 |
| z |
0.000 |
0.000 |
3.805 |
|
| Polar |
| 3z2-r2 | 7.610 |
| x2-y2 | -2.706 |
| xy | -1.048 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.485 |
2.082 |
0.000 |
| y |
2.082 |
3.362 |
0.000 |
| z |
0.000 |
0.000 |
0.844 |
<r2> (average value of r
2) Å
2
| <r2> |
77.723 |
| (<r2>)1/2 |
8.816 |