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 |
A1' |
687 |
656 |
0.00 |
|
|
|
| 2 |
A1' |
624 |
596 |
0.00 |
|
|
|
| 3 |
A2" |
760 |
726 |
151.90 |
|
|
|
| 4 |
A2" |
382 |
365 |
58.78 |
|
|
|
| 5 |
E' |
770 |
735 |
113.31 |
|
|
|
| 5 |
E' |
770 |
735 |
113.33 |
|
|
|
| 6 |
E' |
347 |
331 |
49.33 |
|
|
|
| 6 |
E' |
347 |
331 |
49.34 |
|
|
|
| 7 |
E' |
118 |
113 |
0.97 |
|
|
|
| 7 |
E' |
118 |
113 |
0.97 |
|
|
|
| 8 |
E" |
362 |
346 |
0.00 |
|
|
|
| 8 |
E" |
362 |
346 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2824.2 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2695.4 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 |
As |
1.611 |
|
|
|
| 2 |
F |
-0.315 |
|
|
|
| 3 |
F |
-0.315 |
|
|
|
| 4 |
F |
-0.315 |
|
|
|
| 5 |
F |
-0.333 |
|
|
|
| 6 |
F |
-0.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-42.489 |
0.000 |
0.000 |
| y |
0.000 |
-42.489 |
0.000 |
| z |
0.000 |
0.000 |
-46.083 |
|
| Traceless |
| | x | y | z |
| x |
1.797 |
0.000 |
0.000 |
| y |
0.000 |
1.797 |
0.000 |
| z |
0.000 |
0.000 |
-3.594 |
|
| Polar |
| 3z2-r2 | -7.188 |
| x2-y2 | 0.000 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.467 |
0.000 |
0.000 |
| y |
0.000 |
3.466 |
0.000 |
| z |
0.000 |
0.000 |
3.746 |
<r2> (average value of r
2) Å
2
| <r2> |
158.574 |
| (<r2>)1/2 |
12.593 |