Vibrational Frequencies calculated at BLYP/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 |
A1 |
832 |
826 |
2.94 |
15.68 |
0.18 |
0.31 |
| 2 |
A1 |
363 |
361 |
20.50 |
7.31 |
0.73 |
0.84 |
| 3 |
B2 |
922 |
915 |
51.41 |
9.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1058.9 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 1050.8 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 BLYP/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.848 |
|
|
|
| 2 |
O |
-0.424 |
|
|
|
| 3 |
O |
-0.424 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
2.209 |
2.209 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.383 |
0.000 |
0.000 |
| y |
0.000 |
-28.500 |
0.000 |
| z |
0.000 |
0.000 |
-23.276 |
|
| Traceless |
| | x | y | z |
| x |
4.505 |
0.000 |
0.000 |
| y |
0.000 |
-6.171 |
0.000 |
| z |
0.000 |
0.000 |
1.666 |
|
| Polar |
| 3z2-r2 | 3.332 |
| x2-y2 | 7.117 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.616 |
0.000 |
0.000 |
| y |
0.000 |
5.461 |
0.000 |
| z |
0.000 |
0.000 |
2.483 |
<r2> (average value of r
2) Å
2
| <r2> |
52.194 |
| (<r2>)1/2 |
7.225 |