Vibrational Frequencies calculated at M06-2X/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' |
1222 |
1157 |
117.42 |
15.98 |
0.41 |
0.58 |
2 |
A' |
748 |
708 |
53.76 |
28.20 |
0.26 |
0.41 |
3 |
A' |
388 |
368 |
15.36 |
6.74 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1178.6 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1116.4 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.398 |
|
|
|
2 |
S |
0.592 |
|
|
|
3 |
S |
-0.195 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.362 |
0.918 |
0.000 |
1.643 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.464 |
-1.396 |
0.000 |
y |
-1.396 |
-30.839 |
0.000 |
z |
0.000 |
0.000 |
-28.900 |
|
Traceless |
| x | y | z |
x |
-4.595 |
-1.396 |
0.000 |
y |
-1.396 |
0.843 |
0.000 |
z |
0.000 |
0.000 |
3.751 |
|
Polar |
3z2-r2 | 7.502 |
x2-y2 | -3.625 |
xy | -1.396 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.929 |
2.547 |
0.000 |
y |
2.547 |
6.218 |
0.000 |
z |
0.000 |
0.000 |
2.303 |
<r2> (average value of r
2) Å
2
<r2> |
75.749 |
(<r2>)1/2 |
8.703 |