Vibrational Frequencies calculated at mPW1PW91/3-21G
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' |
905 |
864 |
4.29 |
15.02 |
0.43 |
0.60 |
2 |
A' |
583 |
556 |
10.91 |
5.64 |
0.35 |
0.51 |
3 |
A' |
284 |
271 |
14.21 |
7.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 885.7 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 845.5 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.721 |
|
|
|
2 |
N |
-0.289 |
|
|
|
3 |
O |
-0.432 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.492 |
1.352 |
0.000 |
1.438 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.090 |
0.102 |
0.000 |
y |
0.102 |
-23.435 |
0.000 |
z |
0.000 |
0.000 |
-22.433 |
|
Traceless |
| x | y | z |
x |
-4.156 |
0.102 |
0.000 |
y |
0.102 |
1.326 |
0.000 |
z |
0.000 |
0.000 |
2.830 |
|
Polar |
3z2-r2 | 5.660 |
x2-y2 | -3.655 |
xy | 0.102 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.336 |
-0.001 |
0.000 |
y |
-0.001 |
2.808 |
0.000 |
z |
0.000 |
0.000 |
1.618 |
<r2> (average value of r
2) Å
2
<r2> |
51.282 |
(<r2>)1/2 |
7.161 |