Vibrational Frequencies calculated at wB97X-D/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' |
688 |
658 |
0.00 |
|
|
|
| 2 |
A1' |
621 |
594 |
0.00 |
|
|
|
| 3 |
A2" |
757 |
724 |
156.40 |
|
|
|
| 4 |
A2" |
382 |
365 |
61.01 |
|
|
|
| 5 |
E' |
769 |
735 |
116.33 |
|
|
|
| 5 |
E' |
769 |
735 |
116.35 |
|
|
|
| 6 |
E' |
347 |
332 |
51.39 |
|
|
|
| 6 |
E' |
347 |
332 |
51.38 |
|
|
|
| 7 |
E' |
119 |
114 |
0.84 |
|
|
|
| 7 |
E' |
119 |
114 |
0.84 |
|
|
|
| 8 |
E" |
361 |
345 |
0.00 |
|
|
|
| 8 |
E" |
361 |
345 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2818.8 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2696.2 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 wB97X-D/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
As |
1.639 |
|
|
|
| 2 |
F |
-0.320 |
|
|
|
| 3 |
F |
-0.320 |
|
|
|
| 4 |
F |
-0.320 |
|
|
|
| 5 |
F |
-0.339 |
|
|
|
| 6 |
F |
-0.339 |
|
|
|
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 |
-42.586 |
0.000 |
0.000 |
| y |
0.000 |
-42.586 |
0.000 |
| z |
0.000 |
0.000 |
-46.253 |
|
| Traceless |
| | x | y | z |
| x |
1.833 |
0.000 |
0.000 |
| y |
0.000 |
1.833 |
0.000 |
| z |
0.000 |
0.000 |
-3.667 |
|
| Polar |
| 3z2-r2 | -7.334 |
| 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 |
3.448 |
0.000 |
0.000 |
| y |
0.000 |
3.446 |
0.000 |
| z |
0.000 |
0.000 |
3.730 |
<r2> (average value of r
2) Å
2
| <r2> |
158.846 |
| (<r2>)1/2 |
12.603 |