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' |
1222 |
1222 |
120.73 |
7.86 |
0.60 |
0.75 |
2 |
A' |
1036 |
1036 |
8.24 |
26.66 |
0.21 |
0.35 |
3 |
A' |
344 |
344 |
47.13 |
4.53 |
0.73 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1300.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1300.8 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 |
S |
0.779 |
|
|
|
2 |
N |
-0.293 |
|
|
|
3 |
O |
-0.486 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.261 |
1.799 |
0.000 |
1.817 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.722 |
-0.678 |
0.000 |
y |
-0.678 |
-22.673 |
0.000 |
z |
0.000 |
0.000 |
-21.783 |
|
Traceless |
| x | y | z |
x |
-6.494 |
-0.678 |
0.000 |
y |
-0.678 |
2.579 |
0.000 |
z |
0.000 |
0.000 |
3.915 |
|
Polar |
3z2-r2 | 7.829 |
x2-y2 | -6.048 |
xy | -0.678 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.378 |
-0.082 |
0.000 |
y |
-0.082 |
2.624 |
0.000 |
z |
0.000 |
0.000 |
2.012 |
<r2> (average value of r
2) Å
2
<r2> |
44.569 |
(<r2>)1/2 |
6.676 |