Vibrational Frequencies calculated at M06-2X/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' |
1232 |
1232 |
193.27 |
23.20 |
0.42 |
0.59 |
2 |
A' |
715 |
715 |
64.22 |
35.84 |
0.28 |
0.44 |
3 |
A' |
396 |
396 |
15.96 |
7.50 |
0.66 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1171.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1171.3 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 M06-2X/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.437 |
|
|
|
2 |
S |
0.610 |
|
|
|
3 |
S |
-0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.660 |
0.743 |
0.000 |
1.819 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.353 |
-1.492 |
0.000 |
y |
-1.492 |
-30.951 |
0.000 |
z |
0.000 |
0.000 |
-29.196 |
|
Traceless |
| x | y | z |
x |
-5.280 |
-1.492 |
0.000 |
y |
-1.492 |
1.324 |
0.000 |
z |
0.000 |
0.000 |
3.956 |
|
Polar |
3z2-r2 | 7.912 |
x2-y2 | -4.403 |
xy | -1.492 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.436 |
2.751 |
0.000 |
y |
2.751 |
7.070 |
0.000 |
z |
0.000 |
0.000 |
2.525 |
<r2> (average value of r
2) Å
2
<r2> |
75.852 |
(<r2>)1/2 |
8.709 |