Vibrational Frequencies calculated at B3PW91/daug-cc-pVDZ
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' |
3767 |
3767 |
98.37 |
91.25 |
0.18 |
0.31 |
2 |
A' |
1166 |
1166 |
48.89 |
6.94 |
0.35 |
0.52 |
3 |
A' |
844 |
844 |
62.60 |
13.92 |
0.32 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 2888.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2888.4 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 B3PW91/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.207 |
|
|
|
2 |
O |
-0.437 |
|
|
|
3 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.453 |
0.669 |
0.000 |
1.600 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.964 |
-2.635 |
0.000 |
y |
-2.635 |
-17.149 |
0.000 |
z |
0.000 |
0.000 |
-18.687 |
|
Traceless |
| x | y | z |
x |
-1.046 |
-2.635 |
0.000 |
y |
-2.635 |
1.676 |
0.000 |
z |
0.000 |
0.000 |
-0.630 |
|
Polar |
3z2-r2 | -1.261 |
x2-y2 | -1.815 |
xy | -2.635 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.957 |
-0.165 |
0.000 |
y |
-0.165 |
4.937 |
0.000 |
z |
0.000 |
0.000 |
3.384 |
<r2> (average value of r
2) Å
2
<r2> |
28.920 |
(<r2>)1/2 |
5.378 |