Vibrational Frequencies calculated at PBEPBE/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 |
A' |
1107 |
1091 |
112.33 |
14.64 |
0.40 |
0.57 |
| 2 |
A' |
642 |
633 |
39.64 |
22.83 |
0.26 |
0.41 |
| 3 |
A' |
356 |
351 |
8.68 |
8.80 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1052.5 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 1037.5 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 PBEPBE/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.375 |
|
|
|
| 2 |
S |
0.502 |
|
|
|
| 3 |
S |
-0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.174 |
0.649 |
0.000 |
1.342 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.732 |
-1.028 |
0.000 |
| y |
-1.028 |
-30.703 |
0.000 |
| z |
0.000 |
0.000 |
-28.993 |
|
| Traceless |
| | x | y | z |
| x |
-3.884 |
-1.028 |
0.000 |
| y |
-1.028 |
0.660 |
0.000 |
| z |
0.000 |
0.000 |
3.224 |
|
| Polar |
| 3z2-r2 | 6.448 |
| x2-y2 | -3.029 |
| xy | -1.028 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.507 |
2.690 |
0.000 |
| y |
2.690 |
7.054 |
0.000 |
| z |
0.000 |
0.000 |
2.646 |
<r2> (average value of r
2) Å
2
| <r2> |
78.820 |
| (<r2>)1/2 |
8.878 |