Vibrational Frequencies calculated at B1B95/3-21G*
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' |
1186 |
1133 |
103.30 |
13.54 |
0.41 |
0.59 |
2 |
A' |
719 |
686 |
47.97 |
23.97 |
0.26 |
0.42 |
3 |
A' |
384 |
367 |
12.88 |
7.19 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1144.3 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 1092.7 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.373 |
|
|
|
2 |
S |
0.557 |
|
|
|
3 |
S |
-0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.197 |
0.848 |
0.000 |
1.467 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.951 |
-1.261 |
0.000 |
y |
-1.261 |
-30.748 |
0.000 |
z |
0.000 |
0.000 |
-28.770 |
|
Traceless |
| x | y | z |
x |
-4.192 |
-1.261 |
0.000 |
y |
-1.261 |
0.612 |
0.000 |
z |
0.000 |
0.000 |
3.580 |
|
Polar |
3z2-r2 | 7.160 |
x2-y2 | -3.203 |
xy | -1.261 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.857 |
2.498 |
0.000 |
y |
2.498 |
6.203 |
0.000 |
z |
0.000 |
0.000 |
2.304 |
<r2> (average value of r
2) Å
2
<r2> |
76.150 |
(<r2>)1/2 |
8.726 |