Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
709 |
686 |
0.00 |
|
|
|
2 |
A1' |
627 |
606 |
0.00 |
|
|
|
3 |
A2" |
764 |
739 |
171.22 |
|
|
|
4 |
A2" |
384 |
371 |
58.26 |
|
|
|
5 |
E' |
781 |
756 |
125.73 |
|
|
|
5 |
E' |
781 |
756 |
125.71 |
|
|
|
6 |
E' |
355 |
343 |
44.93 |
|
|
|
6 |
E' |
355 |
343 |
44.92 |
|
|
|
7 |
E' |
126 |
122 |
0.29 |
|
|
|
7 |
E' |
126 |
122 |
0.29 |
|
|
|
8 |
E" |
370 |
358 |
0.00 |
|
|
|
8 |
E" |
370 |
358 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2874.0 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 2780.6 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
2.854 |
|
|
|
2 |
F |
-0.560 |
|
|
|
3 |
F |
-0.560 |
|
|
|
4 |
F |
-0.560 |
|
|
|
5 |
F |
-0.588 |
|
|
|
6 |
F |
-0.588 |
|
|
|
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 |
-42.676 |
0.000 |
0.000 |
y |
0.000 |
-42.676 |
0.000 |
z |
0.000 |
0.000 |
-46.325 |
|
Traceless |
| x | y | z |
x |
1.824 |
0.000 |
0.000 |
y |
0.000 |
1.824 |
0.000 |
z |
0.000 |
0.000 |
-3.649 |
|
Polar |
3z2-r2 | -7.297 |
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 |
4.640 |
0.000 |
0.000 |
y |
0.000 |
4.640 |
0.000 |
z |
0.000 |
0.000 |
4.948 |
<r2> (average value of r
2) Å
2
<r2> |
157.807 |
(<r2>)1/2 |
12.562 |