Vibrational Frequencies calculated at HF/6-311G**
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' |
4139 |
3760 |
141.66 |
63.22 |
0.29 |
0.45 |
2 |
A' |
1282 |
1165 |
61.43 |
3.58 |
0.75 |
0.85 |
3 |
A' |
912 |
828 |
99.19 |
11.51 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 3166.4 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 2876.7 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.236 |
|
|
|
2 |
O |
-0.545 |
|
|
|
3 |
H |
0.309 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.788 |
0.172 |
0.000 |
1.796 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.156 |
-2.768 |
0.000 |
y |
-2.768 |
-17.511 |
0.000 |
z |
0.000 |
0.000 |
-18.374 |
|
Traceless |
| x | y | z |
x |
-1.213 |
-2.768 |
0.000 |
y |
-2.768 |
1.254 |
0.000 |
z |
0.000 |
0.000 |
-0.041 |
|
Polar |
3z2-r2 | -0.081 |
x2-y2 | -1.645 |
xy | -2.768 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.783 |
-0.254 |
0.000 |
y |
-0.254 |
3.258 |
0.000 |
z |
0.000 |
0.000 |
1.599 |
<r2> (average value of r
2) Å
2
<r2> |
28.102 |
(<r2>)1/2 |
5.301 |