Vibrational Frequencies calculated at B3PW91/TZVP
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' |
1163 |
1121 |
104.55 |
10.45 |
0.53 |
0.70 |
2 |
A' |
988 |
953 |
8.23 |
26.28 |
0.22 |
0.36 |
3 |
A' |
298 |
288 |
41.46 |
5.74 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 1224.3 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 1180.6 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.544 |
|
|
|
2 |
N |
-0.176 |
|
|
|
3 |
O |
-0.368 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.230 |
1.636 |
0.000 |
1.653 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.508 |
-0.688 |
0.000 |
y |
-0.688 |
-22.759 |
0.000 |
z |
0.000 |
0.000 |
-21.827 |
|
Traceless |
| x | y | z |
x |
-6.214 |
-0.688 |
0.000 |
y |
-0.688 |
2.408 |
0.000 |
z |
0.000 |
0.000 |
3.806 |
|
Polar |
3z2-r2 | 7.613 |
x2-y2 | -5.748 |
xy | -0.688 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.983 |
-0.056 |
0.000 |
y |
-0.056 |
2.929 |
0.000 |
z |
0.000 |
0.000 |
2.105 |
<r2> (average value of r
2) Å
2
<r2> |
45.430 |
(<r2>)1/2 |
6.740 |