Vibrational Frequencies calculated at wB97X-D/SDD
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' |
859 |
859 |
4.09 |
29.03 |
0.41 |
0.58 |
2 |
A' |
563 |
563 |
10.94 |
7.72 |
0.41 |
0.58 |
3 |
A' |
282 |
282 |
17.03 |
11.61 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 851.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 851.8 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 wB97X-D/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.723 |
|
|
|
2 |
N |
-0.231 |
|
|
|
3 |
O |
-0.492 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.922 |
1.919 |
0.000 |
2.129 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.326 |
-0.041 |
0.000 |
y |
-0.041 |
-24.050 |
0.000 |
z |
0.000 |
0.000 |
-22.698 |
|
Traceless |
| x | y | z |
x |
-4.952 |
-0.041 |
0.000 |
y |
-0.041 |
1.463 |
0.000 |
z |
0.000 |
0.000 |
3.489 |
|
Polar |
3z2-r2 | 6.979 |
x2-y2 | -4.277 |
xy | -0.041 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.330 |
0.080 |
0.000 |
y |
0.080 |
3.348 |
0.000 |
z |
0.000 |
0.000 |
1.656 |
<r2> (average value of r
2) Å
2
<r2> |
51.008 |
(<r2>)1/2 |
7.142 |