Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
| 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' |
4145 |
3766 |
141.81 |
66.63 |
0.22 |
0.36 |
| 2 |
A' |
1283 |
1165 |
74.47 |
2.97 |
0.45 |
0.62 |
| 3 |
A' |
942 |
856 |
117.50 |
9.34 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 3184.9 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2893.8 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 HF/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.113 |
|
|
|
| 2 |
O |
-0.352 |
|
|
|
| 3 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.512 |
0.551 |
0.000 |
1.609 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.040 |
-2.731 |
0.000 |
| y |
-2.731 |
-17.419 |
0.000 |
| z |
0.000 |
0.000 |
-18.475 |
|
| Traceless |
| | x | y | z |
| x |
-1.093 |
-2.731 |
0.000 |
| y |
-2.731 |
1.339 |
0.000 |
| z |
0.000 |
0.000 |
-0.246 |
|
| Polar |
| 3z2-r2 | -0.492 |
| x2-y2 | -1.621 |
| xy | -2.731 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.333 |
-0.133 |
0.000 |
| y |
-0.133 |
4.081 |
0.000 |
| z |
0.000 |
0.000 |
2.868 |
<r2> (average value of r
2) Å
2
| <r2> |
27.762 |
| (<r2>)1/2 |
5.269 |