Vibrational Frequencies calculated at PBE1PBE/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' |
1212 |
1162 |
97.30 |
7.05 |
0.57 |
0.73 |
2 |
A' |
1019 |
977 |
11.50 |
21.83 |
0.25 |
0.41 |
3 |
A' |
321 |
308 |
40.54 |
4.88 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1276.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1223.3 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.741 |
|
|
|
2 |
N |
-0.289 |
|
|
|
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 |
|
0.136 |
1.536 |
0.000 |
1.542 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.521 |
-0.752 |
0.000 |
y |
-0.752 |
-22.537 |
0.000 |
z |
0.000 |
0.000 |
-21.728 |
|
Traceless |
| x | y | z |
x |
-6.389 |
-0.752 |
0.000 |
y |
-0.752 |
2.588 |
0.000 |
z |
0.000 |
0.000 |
3.801 |
|
Polar |
3z2-r2 | 7.601 |
x2-y2 | -5.984 |
xy | -0.752 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.464 |
-0.048 |
0.000 |
y |
-0.048 |
2.581 |
0.000 |
z |
0.000 |
0.000 |
2.032 |
<r2> (average value of r
2) Å
2
<r2> |
44.883 |
(<r2>)1/2 |
6.699 |