Vibrational Frequencies calculated at B1B95/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' |
740 |
709 |
0.00 |
|
|
|
2 |
A1' |
651 |
624 |
0.00 |
|
|
|
3 |
A2" |
796 |
763 |
178.94 |
|
|
|
4 |
A2" |
389 |
372 |
59.71 |
|
|
|
5 |
E' |
814 |
780 |
129.44 |
|
|
|
5 |
E' |
814 |
780 |
129.48 |
|
|
|
6 |
E' |
361 |
346 |
46.69 |
|
|
|
6 |
E' |
361 |
346 |
46.67 |
|
|
|
7 |
E' |
129 |
124 |
0.31 |
|
|
|
7 |
E' |
129 |
124 |
0.31 |
|
|
|
8 |
E" |
375 |
359 |
0.00 |
|
|
|
8 |
E" |
375 |
359 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2966.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2843.1 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 B1B95/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
2.641 |
|
|
|
2 |
F |
-0.522 |
|
|
|
3 |
F |
-0.522 |
|
|
|
4 |
F |
-0.522 |
|
|
|
5 |
F |
-0.537 |
|
|
|
6 |
F |
-0.537 |
|
|
|
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 |
-42.165 |
0.000 |
0.000 |
y |
0.000 |
-42.165 |
0.000 |
z |
0.000 |
0.000 |
-45.779 |
|
Traceless |
| x | y | z |
x |
1.807 |
0.000 |
0.000 |
y |
0.000 |
1.807 |
0.000 |
z |
0.000 |
0.000 |
-3.614 |
|
Polar |
3z2-r2 | -7.228 |
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 |
4.453 |
0.000 |
0.000 |
y |
0.000 |
4.451 |
0.000 |
z |
0.000 |
0.000 |
4.719 |
<r2> (average value of r
2) Å
2
<r2> |
154.998 |
(<r2>)1/2 |
12.450 |