Vibrational Frequencies calculated at mPW1PW91/6-31G**
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' |
3817 |
3632 |
90.21 |
90.85 |
0.27 |
0.42 |
2 |
A' |
1199 |
1141 |
53.86 |
8.47 |
0.55 |
0.71 |
3 |
A' |
873 |
831 |
55.89 |
16.35 |
0.33 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2944.3 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2801.5 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.156 |
|
|
|
2 |
O |
-0.522 |
|
|
|
3 |
H |
0.367 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.704 |
0.693 |
0.000 |
1.839 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.519 |
-2.671 |
0.000 |
y |
-2.671 |
-16.766 |
0.000 |
z |
0.000 |
0.000 |
-18.238 |
|
Traceless |
| x | y | z |
x |
-1.017 |
-2.671 |
0.000 |
y |
-2.671 |
1.612 |
0.000 |
z |
0.000 |
0.000 |
-0.595 |
|
Polar |
3z2-r2 | -1.190 |
x2-y2 | -1.753 |
xy | -2.671 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.964 |
-0.266 |
0.000 |
y |
-0.266 |
3.579 |
0.000 |
z |
0.000 |
0.000 |
1.656 |
<r2> (average value of r
2) Å
2
<r2> |
28.253 |
(<r2>)1/2 |
5.315 |