Vibrational Frequencies calculated at mPW1PW91/6-31G**
| 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 |
1182 |
1125 |
30.80 |
21.52 |
0.21 |
0.34 |
| 2 |
A1 |
514 |
490 |
36.24 |
3.45 |
0.72 |
0.84 |
| 3 |
B2 |
1385 |
1318 |
182.52 |
9.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1540.8 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1466.0 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 mPW1PW91/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.838 |
|
|
|
| 2 |
O |
-0.419 |
|
|
|
| 3 |
O |
-0.419 |
|
|
|
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 |
1.783 |
1.783 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.497 |
0.000 |
0.000 |
| y |
0.000 |
-26.690 |
0.000 |
| z |
0.000 |
0.000 |
-22.338 |
|
| Traceless |
| | x | y | z |
| x |
4.017 |
0.000 |
0.000 |
| y |
0.000 |
-5.273 |
0.000 |
| z |
0.000 |
0.000 |
1.256 |
|
| Polar |
| 3z2-r2 | 2.511 |
| x2-y2 | 6.193 |
| 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 |
1.935 |
0.000 |
0.000 |
| y |
0.000 |
4.259 |
0.000 |
| z |
0.000 |
0.000 |
2.339 |
<r2> (average value of r
2) Å
2
| <r2> |
43.950 |
| (<r2>)1/2 |
6.629 |