Vibrational Frequencies calculated at BLYP/3-21G*
| 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' |
696 |
692 |
0.00 |
|
|
|
| 2 |
A1' |
667 |
663 |
0.00 |
|
|
|
| 3 |
A2" |
801 |
795 |
92.64 |
|
|
|
| 4 |
A2" |
368 |
366 |
37.67 |
|
|
|
| 5 |
E' |
806 |
801 |
72.02 |
|
|
|
| 5 |
E' |
806 |
801 |
72.01 |
|
|
|
| 6 |
E' |
328 |
325 |
31.37 |
|
|
|
| 6 |
E' |
328 |
325 |
31.37 |
|
|
|
| 7 |
E' |
94 |
94 |
0.84 |
|
|
|
| 7 |
E' |
94 |
94 |
0.84 |
|
|
|
| 8 |
E" |
346 |
344 |
0.00 |
|
|
|
| 8 |
E" |
346 |
344 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2840.0 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 2821.6 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/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
As |
1.048 |
|
|
|
| 2 |
F |
-0.201 |
|
|
|
| 3 |
F |
-0.201 |
|
|
|
| 4 |
F |
-0.201 |
|
|
|
| 5 |
F |
-0.222 |
|
|
|
| 6 |
F |
-0.222 |
|
|
|
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 |
-40.835 |
0.000 |
0.000 |
| y |
0.000 |
-40.835 |
0.000 |
| z |
0.000 |
0.000 |
-43.565 |
|
| Traceless |
| | x | y | z |
| x |
1.365 |
0.000 |
0.000 |
| y |
0.000 |
1.365 |
0.000 |
| z |
0.000 |
0.000 |
-2.730 |
|
| Polar |
| 3z2-r2 | -5.460 |
| 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 |
3.180 |
0.000 |
0.000 |
| y |
0.000 |
3.180 |
0.000 |
| z |
0.000 |
0.000 |
3.492 |
<r2> (average value of r
2) Å
2
| <r2> |
161.747 |
| (<r2>)1/2 |
12.718 |