Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
784 |
751 |
0.00 |
|
|
|
2 |
A1' |
705 |
675 |
0.00 |
|
|
|
3 |
A2" |
864 |
827 |
150.88 |
|
|
|
4 |
A2" |
411 |
393 |
51.92 |
|
|
|
5 |
E' |
874 |
837 |
111.66 |
|
|
|
5 |
E' |
874 |
837 |
111.68 |
|
|
|
6 |
E' |
379 |
363 |
41.95 |
|
|
|
6 |
E' |
379 |
363 |
41.96 |
|
|
|
7 |
E' |
112 |
107 |
0.85 |
|
|
|
7 |
E' |
112 |
107 |
0.85 |
|
|
|
8 |
E" |
402 |
385 |
0.00 |
|
|
|
8 |
E" |
402 |
385 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3148.1 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3015.0 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
As |
0.951 |
|
|
|
2 |
F |
-0.181 |
|
|
|
3 |
F |
-0.181 |
|
|
|
4 |
F |
-0.181 |
|
|
|
5 |
F |
-0.204 |
|
|
|
6 |
F |
-0.204 |
|
|
|
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 |
-40.978 |
0.000 |
0.000 |
y |
0.000 |
-40.978 |
0.000 |
z |
0.000 |
0.000 |
-43.966 |
|
Traceless |
| x | y | z |
x |
1.494 |
0.000 |
0.000 |
y |
0.000 |
1.494 |
0.000 |
z |
0.000 |
0.000 |
-2.988 |
|
Polar |
3z2-r2 | -5.976 |
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 |
3.802 |
0.000 |
0.000 |
y |
0.000 |
3.800 |
0.000 |
z |
0.000 |
0.000 |
3.940 |
<r2> (average value of r
2) Å
2
<r2> |
151.218 |
(<r2>)1/2 |
12.297 |