Vibrational Frequencies calculated at M06-2X/Def2TZVPP
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' |
1272 |
1272 |
205.81 |
25.78 |
0.39 |
0.56 |
2 |
A' |
746 |
746 |
60.25 |
32.36 |
0.22 |
0.36 |
3 |
A' |
400 |
400 |
10.29 |
6.22 |
0.60 |
0.75 |
Unscaled Zero Point Vibrational Energy (zpe) 1208.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1208.7 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 M06-2X/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.370 |
|
|
|
2 |
S |
0.490 |
|
|
|
3 |
S |
-0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.623 |
0.237 |
0.000 |
1.640 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.334 |
-0.913 |
0.000 |
y |
-0.913 |
-29.635 |
0.000 |
z |
0.000 |
0.000 |
-28.871 |
|
Traceless |
| x | y | z |
x |
-5.081 |
-0.913 |
0.000 |
y |
-0.913 |
1.967 |
0.000 |
z |
0.000 |
0.000 |
3.114 |
|
Polar |
3z2-r2 | 6.227 |
x2-y2 | -4.699 |
xy | -0.913 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.912 |
2.282 |
0.000 |
y |
2.282 |
7.212 |
0.000 |
z |
0.000 |
0.000 |
3.300 |
<r2> (average value of r
2) Å
2
<r2> |
74.355 |
(<r2>)1/2 |
8.623 |