Vibrational Frequencies calculated at mPW1PW91/6-311G*
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' |
749 |
715 |
220.77 |
|
|
|
2 |
A' |
695 |
663 |
162.15 |
|
|
|
3 |
A' |
388 |
370 |
10.90 |
|
|
|
4 |
A' |
314 |
299 |
10.04 |
|
|
|
5 |
A" |
657 |
627 |
148.62 |
|
|
|
6 |
A" |
257 |
246 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1529.3 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1459.5 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 mPW1PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.802 |
|
|
|
2 |
S |
-0.172 |
|
|
|
3 |
F |
-0.315 |
|
|
|
4 |
F |
-0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.775 |
1.348 |
0.000 |
1.555 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.515 |
0.795 |
0.000 |
y |
0.795 |
-37.117 |
0.000 |
z |
0.000 |
0.000 |
-37.147 |
|
Traceless |
| x | y | z |
x |
2.617 |
0.795 |
0.000 |
y |
0.795 |
-1.286 |
0.000 |
z |
0.000 |
0.000 |
-1.331 |
|
Polar |
3z2-r2 | -2.662 |
x2-y2 | 2.602 |
xy | 0.795 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.296 |
-2.364 |
0.000 |
y |
-2.364 |
4.892 |
0.000 |
z |
0.000 |
0.000 |
3.751 |
<r2> (average value of r
2) Å
2
<r2> |
111.932 |
(<r2>)1/2 |
10.580 |