Vibrational Frequencies calculated at LSDA/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' |
675 |
664 |
0.00 |
|
|
|
2 |
A1' |
622 |
612 |
0.00 |
|
|
|
3 |
A2" |
758 |
745 |
135.29 |
|
|
|
4 |
A2" |
367 |
361 |
49.11 |
|
|
|
5 |
E' |
760 |
747 |
104.03 |
|
|
|
5 |
E' |
760 |
747 |
104.04 |
|
|
|
6 |
E' |
333 |
328 |
39.97 |
|
|
|
6 |
E' |
333 |
328 |
39.98 |
|
|
|
7 |
E' |
110 |
109 |
0.85 |
|
|
|
7 |
E' |
110 |
109 |
0.85 |
|
|
|
8 |
E" |
347 |
342 |
0.00 |
|
|
|
8 |
E" |
347 |
342 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2760.8 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 2715.8 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
1.346 |
|
|
|
2 |
F |
-0.263 |
|
|
|
3 |
F |
-0.263 |
|
|
|
4 |
F |
-0.263 |
|
|
|
5 |
F |
-0.278 |
|
|
|
6 |
F |
-0.278 |
|
|
|
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 |
-42.408 |
0.000 |
0.000 |
y |
0.000 |
-42.408 |
0.000 |
z |
0.000 |
0.000 |
-45.559 |
|
Traceless |
| x | y | z |
x |
1.576 |
0.000 |
0.000 |
y |
0.000 |
1.576 |
0.000 |
z |
0.000 |
0.000 |
-3.151 |
|
Polar |
3z2-r2 | -6.303 |
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 |
3.675 |
0.000 |
0.000 |
y |
0.000 |
3.675 |
0.000 |
z |
0.000 |
0.000 |
3.986 |
<r2> (average value of r
2) Å
2
<r2> |
158.446 |
(<r2>)1/2 |
12.588 |