Vibrational Frequencies calculated at BLYP/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' |
612 |
611 |
0.00 |
|
|
|
2 |
A1' |
572 |
570 |
0.00 |
|
|
|
3 |
A2" |
688 |
687 |
124.48 |
|
|
|
4 |
A2" |
352 |
351 |
45.79 |
|
|
|
5 |
E' |
694 |
693 |
98.29 |
|
|
|
5 |
E' |
694 |
693 |
98.30 |
|
|
|
6 |
E' |
320 |
319 |
37.32 |
|
|
|
6 |
E' |
320 |
319 |
37.31 |
|
|
|
7 |
E' |
106 |
106 |
0.75 |
|
|
|
7 |
E' |
106 |
106 |
0.75 |
|
|
|
8 |
E" |
332 |
332 |
0.00 |
|
|
|
8 |
E" |
332 |
332 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2564.7 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 2558.2 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
1.449 |
|
|
|
2 |
F |
-0.283 |
|
|
|
3 |
F |
-0.283 |
|
|
|
4 |
F |
-0.283 |
|
|
|
5 |
F |
-0.300 |
|
|
|
6 |
F |
-0.300 |
|
|
|
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 |
-42.795 |
0.000 |
0.000 |
y |
0.000 |
-42.795 |
0.000 |
z |
0.000 |
0.000 |
-46.046 |
|
Traceless |
| x | y | z |
x |
1.625 |
0.000 |
0.000 |
y |
0.000 |
1.625 |
0.000 |
z |
0.000 |
0.000 |
-3.251 |
|
Polar |
3z2-r2 | -6.502 |
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 |
3.911 |
0.000 |
0.000 |
y |
0.000 |
3.911 |
0.000 |
z |
0.000 |
0.000 |
4.310 |
<r2> (average value of r
2) Å
2
<r2> |
165.466 |
(<r2>)1/2 |
12.863 |