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 |
A' |
847 |
840 |
51.26 |
12.25 |
0.35 |
0.51 |
| 2 |
A' |
482 |
478 |
17.47 |
20.03 |
0.28 |
0.44 |
| 3 |
A' |
266 |
264 |
6.43 |
13.40 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 797.4 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 791.4 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 |
O |
-0.413 |
|
|
|
| 2 |
S |
0.495 |
|
|
|
| 3 |
S |
-0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.481 |
0.852 |
0.000 |
1.709 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.688 |
-1.478 |
0.000 |
| y |
-1.478 |
-31.816 |
0.000 |
| z |
0.000 |
0.000 |
-29.696 |
|
| Traceless |
| | x | y | z |
| x |
-4.931 |
-1.478 |
0.000 |
| y |
-1.478 |
0.875 |
0.000 |
| z |
0.000 |
0.000 |
4.056 |
|
| Polar |
| 3z2-r2 | 8.112 |
| x2-y2 | -3.871 |
| xy | -1.478 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.300 |
3.505 |
0.000 |
| y |
3.505 |
7.615 |
0.000 |
| z |
0.000 |
0.000 |
2.137 |
<r2> (average value of r
2) Å
2
| <r2> |
91.139 |
| (<r2>)1/2 |
9.547 |