Vibrational Frequencies calculated at wB97X-D/CEP-31G*
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' |
1706 |
1706 |
520.26 |
30.06 |
0.34 |
0.51 |
2 |
A' |
845 |
845 |
40.95 |
15.97 |
0.36 |
0.53 |
3 |
A' |
497 |
497 |
2.89 |
3.24 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1524.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1524.1 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 wB97X-D/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.006 |
|
|
|
2 |
S |
-0.012 |
|
|
|
3 |
O |
0.006 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.378 |
-0.626 |
0.000 |
0.731 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.802 |
-0.155 |
0.000 |
y |
-0.155 |
-22.091 |
0.000 |
z |
0.000 |
0.000 |
-21.855 |
|
Traceless |
| x | y | z |
x |
-1.829 |
-0.155 |
0.000 |
y |
-0.155 |
0.738 |
0.000 |
z |
0.000 |
0.000 |
1.091 |
|
Polar |
3z2-r2 | 2.183 |
x2-y2 | -1.712 |
xy | -0.155 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.665 |
2.476 |
0.000 |
y |
2.476 |
6.073 |
0.000 |
z |
0.000 |
0.000 |
1.828 |
<r2> (average value of r
2) Å
2
<r2> |
38.007 |
(<r2>)1/2 |
6.165 |