Vibrational Frequencies calculated at HSEh1PBE/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' |
1206 |
1158 |
96.66 |
7.06 |
0.58 |
0.73 |
2 |
A' |
1016 |
975 |
11.36 |
21.91 |
0.25 |
0.40 |
3 |
A' |
322 |
309 |
40.87 |
4.91 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1271.6 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1221.3 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.740 |
|
|
|
2 |
N |
-0.288 |
|
|
|
3 |
O |
-0.452 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.139 |
1.546 |
0.000 |
1.552 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.533 |
-0.745 |
0.000 |
y |
-0.745 |
-22.540 |
0.000 |
z |
0.000 |
0.000 |
-21.737 |
|
Traceless |
| x | y | z |
x |
-6.394 |
-0.745 |
0.000 |
y |
-0.745 |
2.594 |
0.000 |
z |
0.000 |
0.000 |
3.800 |
|
Polar |
3z2-r2 | 7.599 |
x2-y2 | -5.992 |
xy | -0.745 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.467 |
-0.046 |
0.000 |
y |
-0.046 |
2.586 |
0.000 |
z |
0.000 |
0.000 |
2.033 |
<r2> (average value of r
2) Å
2
<r2> |
44.918 |
(<r2>)1/2 |
6.702 |