Vibrational Frequencies calculated at HF/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 |
A1 |
1342 |
1212 |
56.64 |
24.85 |
0.24 |
0.39 |
| 2 |
A1 |
602 |
543 |
70.34 |
2.80 |
0.75 |
0.85 |
| 3 |
B2 |
1575 |
1422 |
236.94 |
9.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1759.4 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1588.0 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 HF/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.001 |
|
|
|
| 2 |
O |
-0.500 |
|
|
|
| 3 |
O |
-0.500 |
|
|
|
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 |
2.290 |
2.290 |
| CHELPG |
0.000 |
0.000 |
2.571 |
2.571 |
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.952 |
0.000 |
0.000 |
| y |
0.000 |
-28.172 |
0.000 |
| z |
0.000 |
0.000 |
-22.291 |
|
| Traceless |
| | x | y | z |
| x |
5.280 |
0.000 |
0.000 |
| y |
0.000 |
-7.051 |
0.000 |
| z |
0.000 |
0.000 |
1.771 |
|
| Polar |
| 3z2-r2 | 3.542 |
| x2-y2 | 8.220 |
| 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 |
1.524 |
0.000 |
0.000 |
| y |
0.000 |
3.536 |
0.000 |
| z |
0.000 |
0.000 |
1.692 |
<r2> (average value of r
2) Å
2
| <r2> |
42.706 |
| (<r2>)1/2 |
6.535 |