Vibrational Frequencies calculated at PBE1PBE/TZVP
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' |
1184 |
1136 |
109.43 |
10.66 |
0.55 |
0.71 |
2 |
A' |
1002 |
962 |
7.61 |
27.99 |
0.21 |
0.34 |
3 |
A' |
311 |
299 |
43.17 |
5.41 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1248.6 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1198.1 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.540 |
|
|
|
2 |
N |
-0.172 |
|
|
|
3 |
O |
-0.369 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.249 |
1.668 |
0.000 |
1.687 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.497 |
-0.652 |
0.000 |
y |
-0.652 |
-22.818 |
0.000 |
z |
0.000 |
0.000 |
-21.857 |
|
Traceless |
| x | y | z |
x |
-6.160 |
-0.652 |
0.000 |
y |
-0.652 |
2.359 |
0.000 |
z |
0.000 |
0.000 |
3.801 |
|
Polar |
3z2-r2 | 7.602 |
x2-y2 | -5.679 |
xy | -0.652 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.899 |
-0.072 |
0.000 |
y |
-0.072 |
2.932 |
0.000 |
z |
0.000 |
0.000 |
2.103 |
<r2> (average value of r
2) Å
2
<r2> |
45.222 |
(<r2>)1/2 |
6.725 |