Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
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' |
1320 |
1265 |
156.35 |
|
|
|
2 |
A' |
811 |
777 |
164.91 |
|
|
|
3 |
A' |
493 |
472 |
28.19 |
|
|
|
4 |
A' |
337 |
323 |
4.60 |
|
|
|
5 |
A" |
762 |
730 |
190.83 |
|
|
|
6 |
A" |
366 |
351 |
5.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2044.4 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 1959.1 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.976 |
|
|
|
2 |
O |
-0.373 |
|
|
|
3 |
F |
-0.301 |
|
|
|
4 |
F |
-0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.690 |
0.877 |
0.000 |
1.904 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.683 |
2.134 |
0.000 |
y |
2.134 |
-27.808 |
0.000 |
z |
0.000 |
0.000 |
-27.869 |
|
Traceless |
| x | y | z |
x |
0.156 |
2.134 |
0.000 |
y |
2.134 |
-0.031 |
0.000 |
z |
0.000 |
0.000 |
-0.124 |
|
Polar |
3z2-r2 | -0.248 |
x2-y2 | 0.125 |
xy | 2.134 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.685 |
-0.703 |
0.000 |
y |
-0.703 |
2.953 |
0.000 |
z |
0.000 |
0.000 |
2.915 |
<r2> (average value of r
2) Å
2
<r2> |
74.168 |
(<r2>)1/2 |
8.612 |