Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
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' |
1651 |
1596 |
521.03 |
22.64 |
0.64 |
0.78 |
2 |
A' |
818 |
791 |
33.67 |
19.47 |
0.13 |
0.23 |
3 |
A' |
509 |
492 |
1.92 |
1.21 |
0.62 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 1488.6 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 1439.4 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 B3LYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.208 |
|
|
|
2 |
S |
0.064 |
|
|
|
3 |
O |
-0.272 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.413 |
-0.693 |
0.000 |
0.807 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.903 |
-0.185 |
0.000 |
y |
-0.185 |
-23.312 |
0.000 |
z |
0.000 |
0.000 |
-22.945 |
|
Traceless |
| x | y | z |
x |
-1.774 |
-0.185 |
0.000 |
y |
-0.185 |
0.611 |
0.000 |
z |
0.000 |
0.000 |
1.162 |
|
Polar |
3z2-r2 | 2.325 |
x2-y2 | -1.590 |
xy | -0.185 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.068 |
1.939 |
0.000 |
y |
1.939 |
7.079 |
0.000 |
z |
0.000 |
0.000 |
3.433 |
<r2> (average value of r
2) Å
2
<r2> |
54.500 |
(<r2>)1/2 |
7.382 |