Vibrational Frequencies calculated at B3LYPultrafine/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 |
A1 |
1179 |
1179 |
30.57 |
31.05 |
0.16 |
0.28 |
2 |
A1 |
520 |
520 |
29.12 |
2.30 |
0.60 |
0.75 |
3 |
B2 |
1378 |
1378 |
220.83 |
9.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1538.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1538.5 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 B3LYPultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.646 |
|
|
|
2 |
O |
-0.323 |
|
|
|
3 |
O |
-0.323 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.704 |
1.704 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.017 |
0.000 |
0.000 |
y |
0.000 |
-27.057 |
0.000 |
z |
0.000 |
0.000 |
-22.906 |
|
Traceless |
| x | y | z |
x |
3.964 |
0.000 |
0.000 |
y |
0.000 |
-5.095 |
0.000 |
z |
0.000 |
0.000 |
1.131 |
|
Polar |
3z2-r2 | 2.262 |
x2-y2 | 6.040 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.787 |
0.000 |
0.000 |
y |
0.000 |
4.953 |
0.000 |
z |
0.000 |
0.000 |
3.318 |
<r2> (average value of r
2) Å
2
<r2> |
43.578 |
(<r2>)1/2 |
6.601 |