Vibrational Frequencies calculated at BLYP/3-21G*
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' |
1291 |
1283 |
200.35 |
7.55 |
0.41 |
0.58 |
2 |
A' |
743 |
739 |
10.84 |
13.42 |
0.25 |
0.40 |
3 |
A' |
455 |
452 |
0.62 |
3.57 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1244.9 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1236.8 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.029 |
|
|
|
2 |
S |
0.164 |
|
|
|
3 |
O |
-0.193 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.217 |
-0.609 |
0.000 |
0.646 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.356 |
-0.093 |
0.000 |
y |
-0.093 |
-22.976 |
0.000 |
z |
0.000 |
0.000 |
-22.519 |
|
Traceless |
| x | y | z |
x |
-1.609 |
-0.093 |
0.000 |
y |
-0.093 |
0.462 |
0.000 |
z |
0.000 |
0.000 |
1.147 |
|
Polar |
3z2-r2 | 2.294 |
x2-y2 | -1.381 |
xy | -0.093 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.413 |
2.220 |
0.000 |
y |
2.220 |
5.109 |
0.000 |
z |
0.000 |
0.000 |
1.635 |
<r2> (average value of r
2) Å
2
<r2> |
57.159 |
(<r2>)1/2 |
7.560 |