Vibrational Frequencies calculated at HF/6-31G*
| 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' |
845 |
759 |
0.00 |
|
|
|
| 2 |
A1' |
755 |
678 |
0.00 |
|
|
|
| 3 |
A2" |
896 |
805 |
191.14 |
|
|
|
| 4 |
A2" |
436 |
392 |
74.46 |
|
|
|
| 5 |
E' |
951 |
854 |
134.28 |
|
|
|
| 5 |
E' |
951 |
854 |
134.28 |
|
|
|
| 6 |
E' |
388 |
348 |
68.46 |
|
|
|
| 6 |
E' |
388 |
348 |
68.46 |
|
|
|
| 7 |
E' |
155 |
140 |
0.15 |
|
|
|
| 7 |
E' |
155 |
140 |
0.15 |
|
|
|
| 8 |
E" |
414 |
372 |
0.00 |
|
|
|
| 8 |
E" |
414 |
372 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3373.6 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 3031.1 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 HF/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
As |
2.234 |
|
|
|
| 2 |
F |
-0.437 |
|
|
|
| 3 |
F |
-0.437 |
|
|
|
| 4 |
F |
-0.437 |
|
|
|
| 5 |
F |
-0.462 |
|
|
|
| 6 |
F |
-0.462 |
|
|
|
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 |
-41.808 |
0.000 |
0.000 |
| y |
0.000 |
-41.808 |
0.000 |
| z |
0.000 |
0.000 |
-45.897 |
|
| Traceless |
| | x | y | z |
| x |
2.044 |
0.000 |
0.000 |
| y |
0.000 |
2.044 |
0.000 |
| z |
0.000 |
0.000 |
-4.089 |
|
| Polar |
| 3z2-r2 | -8.177 |
| 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 |
2.913 |
0.000 |
0.000 |
| y |
0.000 |
2.913 |
0.000 |
| z |
0.000 |
0.000 |
3.055 |
<r2> (average value of r
2) Å
2
| <r2> |
151.516 |
| (<r2>)1/2 |
12.309 |