Vibrational Frequencies calculated at B3LYP/6-311G*
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' |
1144 |
1106 |
154.33 |
18.90 |
0.41 |
0.59 |
2 |
A' |
651 |
629 |
53.00 |
29.03 |
0.28 |
0.44 |
3 |
A' |
376 |
364 |
11.92 |
9.00 |
0.63 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1085.9 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1049.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.403 |
|
|
|
2 |
S |
0.569 |
|
|
|
3 |
S |
-0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.527 |
0.699 |
0.000 |
1.679 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-1.612 |
0.816 |
0.000 |
1.806 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.193 |
-1.434 |
0.000 |
y |
-1.434 |
-31.137 |
0.000 |
z |
0.000 |
0.000 |
-29.334 |
|
Traceless |
| x | y | z |
x |
-4.957 |
-1.434 |
0.000 |
y |
-1.434 |
1.126 |
0.000 |
z |
0.000 |
0.000 |
3.831 |
|
Polar |
3z2-r2 | 7.662 |
x2-y2 | -4.055 |
xy | -1.434 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.481 |
2.784 |
0.000 |
y |
2.784 |
7.271 |
0.000 |
z |
0.000 |
0.000 |
2.545 |
<r2> (average value of r
2) Å
2
<r2> |
77.852 |
(<r2>)1/2 |
8.823 |