Vibrational Frequencies calculated at HF/STO-3G
| 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' |
4175 |
3409 |
31.73 |
67.49 |
0.30 |
0.47 |
| 2 |
A' |
1516 |
1238 |
14.09 |
11.03 |
0.69 |
0.82 |
| 3 |
A' |
1005 |
821 |
11.96 |
9.30 |
0.24 |
0.39 |
Unscaled Zero Point Vibrational Energy (zpe) 3348.0 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 2733.7 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.175 |
|
|
|
| 2 |
O |
-0.345 |
|
|
|
| 3 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.335 |
-0.249 |
0.000 |
1.358 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.462 |
-1.755 |
0.000 |
| y |
-1.755 |
-16.333 |
0.000 |
| z |
0.000 |
0.000 |
-14.949 |
|
| Traceless |
| | x | y | z |
| x |
0.179 |
-1.755 |
0.000 |
| y |
-1.755 |
-1.128 |
0.000 |
| z |
0.000 |
0.000 |
0.949 |
|
| Polar |
| 3z2-r2 | 1.897 |
| x2-y2 | 0.872 |
| xy | -1.755 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.617 |
-0.434 |
0.000 |
| y |
-0.434 |
2.028 |
0.000 |
| z |
0.000 |
0.000 |
0.623 |
<r2> (average value of r
2) Å
2
| <r2> |
27.341 |
| (<r2>)1/2 |
5.229 |