Vibrational Frequencies calculated at PBE1PBE/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' |
1179 |
1132 |
102.74 |
13.45 |
0.41 |
0.59 |
| 2 |
A' |
716 |
688 |
47.70 |
24.17 |
0.26 |
0.42 |
| 3 |
A' |
383 |
368 |
12.77 |
7.34 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1139.0 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1093.9 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 PBE1PBE/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.374 |
|
|
|
| 2 |
S |
0.560 |
|
|
|
| 3 |
S |
-0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.170 |
0.871 |
0.000 |
1.459 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.109 |
-1.251 |
0.000 |
| y |
-1.251 |
-30.932 |
0.000 |
| z |
0.000 |
0.000 |
-28.928 |
|
| Traceless |
| | x | y | z |
| x |
-4.179 |
-1.251 |
0.000 |
| y |
-1.251 |
0.586 |
0.000 |
| z |
0.000 |
0.000 |
3.593 |
|
| Polar |
| 3z2-r2 | 7.185 |
| x2-y2 | -3.177 |
| xy | -1.251 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.882 |
2.523 |
0.000 |
| y |
2.523 |
6.258 |
0.000 |
| z |
0.000 |
0.000 |
2.313 |
<r2> (average value of r
2) Å
2
| <r2> |
76.570 |
| (<r2>)1/2 |
8.750 |