Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
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' |
663 |
660 |
0.00 |
|
|
|
2 |
A1' |
622 |
618 |
0.00 |
|
|
|
3 |
A2" |
753 |
748 |
128.73 |
|
|
|
4 |
A2" |
355 |
353 |
45.18 |
|
|
|
5 |
E' |
753 |
749 |
99.93 |
|
|
|
5 |
E' |
753 |
749 |
99.94 |
|
|
|
6 |
E' |
328 |
326 |
36.39 |
|
|
|
6 |
E' |
328 |
326 |
36.39 |
|
|
|
7 |
E' |
105 |
105 |
0.84 |
|
|
|
7 |
E' |
105 |
105 |
0.84 |
|
|
|
8 |
E" |
337 |
335 |
0.00 |
|
|
|
8 |
E" |
337 |
335 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2719.4 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 2703.6 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
1.270 |
|
|
|
2 |
F |
-0.246 |
|
|
|
3 |
F |
-0.246 |
|
|
|
4 |
F |
-0.246 |
|
|
|
5 |
F |
-0.266 |
|
|
|
6 |
F |
-0.266 |
|
|
|
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 |
-41.803 |
0.000 |
0.000 |
y |
0.000 |
-41.803 |
0.000 |
z |
0.000 |
0.000 |
-44.906 |
|
Traceless |
| x | y | z |
x |
1.552 |
0.000 |
0.000 |
y |
0.000 |
1.552 |
0.000 |
z |
0.000 |
0.000 |
-3.103 |
|
Polar |
3z2-r2 | -6.206 |
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 |
3.654 |
0.000 |
0.000 |
y |
0.000 |
3.654 |
0.000 |
z |
0.000 |
0.000 |
4.010 |
<r2> (average value of r
2) Å
2
<r2> |
163.507 |
(<r2>)1/2 |
12.787 |