Vibrational Frequencies calculated at B3LYP/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 |
A1 |
902 |
868 |
4.24 |
18.40 |
0.18 |
0.31 |
2 |
A1 |
390 |
376 |
27.90 |
7.01 |
0.73 |
0.84 |
3 |
B2 |
1006 |
967 |
60.10 |
10.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1148.9 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 1105.3 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 B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.954 |
|
|
|
2 |
O |
-0.477 |
|
|
|
3 |
O |
-0.477 |
|
|
|
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 |
2.475 |
2.475 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.234 |
0.000 |
0.000 |
y |
0.000 |
-29.052 |
0.000 |
z |
0.000 |
0.000 |
-23.319 |
|
Traceless |
| x | y | z |
x |
4.951 |
0.000 |
0.000 |
y |
0.000 |
-6.775 |
0.000 |
z |
0.000 |
0.000 |
1.823 |
|
Polar |
3z2-r2 | 3.647 |
x2-y2 | 7.818 |
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 |
1.599 |
0.000 |
0.000 |
y |
0.000 |
5.348 |
0.000 |
z |
0.000 |
0.000 |
2.391 |
<r2> (average value of r
2) Å
2
<r2> |
50.702 |
(<r2>)1/2 |
7.121 |