Vibrational Frequencies calculated at PBEPBEultrafine/3-21G
| 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' |
940 |
931 |
47.69 |
9.74 |
0.34 |
0.50 |
| 2 |
A' |
459 |
454 |
15.80 |
18.05 |
0.28 |
0.44 |
| 3 |
A' |
268 |
266 |
5.35 |
11.99 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 833.2 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 825.6 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 PBEPBEultrafine/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.372 |
|
|
|
| 2 |
S |
0.522 |
|
|
|
| 3 |
S |
-0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.713 |
1.351 |
0.000 |
1.527 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.813 |
-1.275 |
0.000 |
| y |
-1.275 |
-32.266 |
0.000 |
| z |
0.000 |
0.000 |
-29.868 |
|
| Traceless |
| | x | y | z |
| x |
-3.746 |
-1.275 |
0.000 |
| y |
-1.275 |
0.075 |
0.000 |
| z |
0.000 |
0.000 |
3.671 |
|
| Polar |
| 3z2-r2 | 7.342 |
| x2-y2 | -2.547 |
| xy | -1.275 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.400 |
3.393 |
0.000 |
| y |
3.393 |
7.429 |
0.000 |
| z |
0.000 |
0.000 |
1.878 |
<r2> (average value of r
2) Å
2
| <r2> |
91.364 |
| (<r2>)1/2 |
9.558 |