Vibrational Frequencies calculated at BLYP/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' |
612 |
610 |
0.00 |
|
|
|
| 2 |
A1' |
572 |
569 |
0.00 |
|
|
|
| 3 |
A2" |
688 |
686 |
124.48 |
|
|
|
| 4 |
A2" |
352 |
351 |
45.79 |
|
|
|
| 5 |
E' |
694 |
692 |
98.29 |
|
|
|
| 5 |
E' |
694 |
692 |
98.30 |
|
|
|
| 6 |
E' |
320 |
319 |
37.32 |
|
|
|
| 6 |
E' |
320 |
319 |
37.31 |
|
|
|
| 7 |
E' |
106 |
106 |
0.75 |
|
|
|
| 7 |
E' |
106 |
106 |
0.75 |
|
|
|
| 8 |
E" |
332 |
331 |
0.00 |
|
|
|
| 8 |
E" |
332 |
331 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2564.7 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 2554.6 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 BLYP/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
As |
1.449 |
|
|
|
| 2 |
F |
-0.283 |
|
|
|
| 3 |
F |
-0.283 |
|
|
|
| 4 |
F |
-0.283 |
|
|
|
| 5 |
F |
-0.300 |
|
|
|
| 6 |
F |
-0.300 |
|
|
|
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 |
-42.795 |
0.000 |
0.000 |
| y |
0.000 |
-42.795 |
0.000 |
| z |
0.000 |
0.000 |
-46.046 |
|
| Traceless |
| | x | y | z |
| x |
1.625 |
0.000 |
0.000 |
| y |
0.000 |
1.625 |
0.000 |
| z |
0.000 |
0.000 |
-3.251 |
|
| Polar |
| 3z2-r2 | -6.502 |
| 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 |
3.911 |
0.000 |
0.000 |
| y |
0.000 |
3.911 |
0.000 |
| z |
0.000 |
0.000 |
4.310 |
<r2> (average value of r
2) Å
2
| <r2> |
165.466 |
| (<r2>)1/2 |
12.863 |