Vibrational Frequencies calculated at PBEPBEultrafine/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' |
1144 |
1132 |
45.28 |
5.57 |
0.73 |
0.84 |
2 |
A' |
962 |
952 |
27.05 |
25.12 |
0.29 |
0.45 |
3 |
A' |
323 |
319 |
21.05 |
4.51 |
0.63 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1214.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1201.7 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 PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.678 |
|
|
|
2 |
N |
-0.295 |
|
|
|
3 |
O |
-0.383 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.127 |
1.111 |
0.000 |
1.119 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.447 |
-1.058 |
0.000 |
y |
-1.058 |
-22.557 |
0.000 |
z |
0.000 |
0.000 |
-21.867 |
|
Traceless |
| x | y | z |
x |
-6.235 |
-1.058 |
0.000 |
y |
-1.058 |
2.600 |
0.000 |
z |
0.000 |
0.000 |
3.635 |
|
Polar |
3z2-r2 | 7.270 |
x2-y2 | -5.890 |
xy | -1.058 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.990 |
0.135 |
0.000 |
y |
0.135 |
2.553 |
0.000 |
z |
0.000 |
0.000 |
2.069 |
<r2> (average value of r
2) Å
2
<r2> |
46.442 |
(<r2>)1/2 |
6.815 |