Vibrational Frequencies calculated at mPW1PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3460 |
3286 |
35.19 |
146.35 |
0.31 |
0.47 |
2 |
A' |
1214 |
1153 |
57.30 |
14.79 |
0.58 |
0.73 |
3 |
A' |
860 |
817 |
32.19 |
15.78 |
0.33 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2767.1 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 2627.7 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.122 |
|
|
|
2 |
O |
-0.522 |
|
|
|
3 |
H |
0.399 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.905 |
0.815 |
0.000 |
2.072 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.448 |
-2.933 |
0.000 |
y |
-2.933 |
-16.724 |
0.000 |
z |
0.000 |
0.000 |
-18.174 |
|
Traceless |
| x | y | z |
x |
-0.999 |
-2.933 |
0.000 |
y |
-2.933 |
1.587 |
0.000 |
z |
0.000 |
0.000 |
-0.588 |
|
Polar |
3z2-r2 | -1.176 |
x2-y2 | -1.724 |
xy | -2.933 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.697 |
-0.395 |
0.000 |
y |
-0.395 |
3.492 |
0.000 |
z |
0.000 |
0.000 |
1.358 |
<r2> (average value of r
2) Å
2
<r2> |
28.556 |
(<r2>)1/2 |
5.344 |