Vibrational Frequencies calculated at wB97X-D/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' |
1215 |
1152 |
55.58 |
7.00 |
0.55 |
0.71 |
2 |
A' |
997 |
945 |
8.10 |
18.93 |
0.22 |
0.36 |
3 |
A' |
364 |
345 |
41.54 |
3.69 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1287.9 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 1220.6 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.722 |
|
|
|
2 |
N |
-0.294 |
|
|
|
3 |
O |
-0.427 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.036 |
1.450 |
0.000 |
1.451 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.094 |
-0.664 |
0.000 |
y |
-0.664 |
-22.226 |
0.000 |
z |
0.000 |
0.000 |
-21.315 |
|
Traceless |
| x | y | z |
x |
-6.324 |
-0.664 |
0.000 |
y |
-0.664 |
2.479 |
0.000 |
z |
0.000 |
0.000 |
3.844 |
|
Polar |
3z2-r2 | 7.689 |
x2-y2 | -5.868 |
xy | -0.664 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.688 |
-0.057 |
0.000 |
y |
-0.057 |
2.226 |
0.000 |
z |
0.000 |
0.000 |
1.738 |
<r2> (average value of r
2) Å
2
<r2> |
44.977 |
(<r2>)1/2 |
6.706 |