Vibrational Frequencies calculated at LSDA/6-31G(2df,p)
| 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' |
768 |
756 |
0.00 |
|
|
|
| 2 |
A1' |
700 |
689 |
0.00 |
|
|
|
| 3 |
A2" |
855 |
841 |
130.56 |
|
|
|
| 4 |
A2" |
400 |
394 |
43.20 |
|
|
|
| 5 |
E' |
860 |
847 |
98.63 |
|
|
|
| 5 |
E' |
860 |
847 |
98.63 |
|
|
|
| 6 |
E' |
367 |
361 |
33.83 |
|
|
|
| 6 |
E' |
367 |
361 |
33.83 |
|
|
|
| 7 |
E' |
100 |
98 |
0.85 |
|
|
|
| 7 |
E' |
100 |
98 |
0.85 |
|
|
|
| 8 |
E" |
392 |
386 |
0.00 |
|
|
|
| 8 |
E" |
392 |
386 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3080.6 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 3031.3 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 LSDA/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
As |
0.428 |
|
|
|
| 2 |
F |
-0.079 |
|
|
|
| 3 |
F |
-0.079 |
|
|
|
| 4 |
F |
-0.079 |
|
|
|
| 5 |
F |
-0.095 |
|
|
|
| 6 |
F |
-0.095 |
|
|
|
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 |
-41.018 |
0.000 |
0.000 |
| y |
0.000 |
-41.018 |
0.000 |
| z |
0.000 |
0.000 |
-43.624 |
|
| Traceless |
| | x | y | z |
| x |
1.303 |
0.000 |
0.000 |
| y |
0.000 |
1.303 |
0.000 |
| z |
0.000 |
0.000 |
-2.606 |
|
| Polar |
| 3z2-r2 | -5.212 |
| 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 |
4.023 |
0.000 |
0.000 |
| y |
0.000 |
4.022 |
0.000 |
| z |
0.000 |
0.000 |
4.179 |
<r2> (average value of r
2) Å
2
| <r2> |
151.279 |
| (<r2>)1/2 |
12.300 |