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' |
1315 |
1268 |
173.62 |
|
|
|
2 |
A' |
770 |
743 |
194.41 |
|
|
|
3 |
A' |
491 |
474 |
28.34 |
|
|
|
4 |
A' |
339 |
327 |
4.10 |
|
|
|
5 |
A" |
708 |
683 |
226.59 |
|
|
|
6 |
A" |
366 |
353 |
3.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1994.2 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 1923.0 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 |
0.844 |
|
|
|
2 |
O |
-0.340 |
|
|
|
3 |
F |
-0.252 |
|
|
|
4 |
F |
-0.252 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.745 |
0.938 |
0.000 |
1.981 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.469 |
2.226 |
0.000 |
y |
2.226 |
-28.487 |
0.000 |
z |
0.000 |
0.000 |
-28.566 |
|
Traceless |
| x | y | z |
x |
0.057 |
2.226 |
0.000 |
y |
2.226 |
0.030 |
0.000 |
z |
0.000 |
0.000 |
-0.087 |
|
Polar |
3z2-r2 | -0.175 |
x2-y2 | 0.018 |
xy | 2.226 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.177 |
-0.761 |
0.000 |
y |
-0.761 |
3.375 |
0.000 |
z |
0.000 |
0.000 |
3.284 |
<r2> (average value of r
2) Å
2
<r2> |
74.341 |
(<r2>)1/2 |
8.622 |