Vibrational Frequencies calculated at PBE1PBE/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
781 |
750 |
0.00 |
|
|
|
2 |
Σu |
1748 |
1679 |
172.99 |
|
|
|
3 |
Πu |
268 |
258 |
131.92 |
|
|
|
3 |
Πu |
268 |
258 |
131.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1532.9 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 1472.2 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.679 |
|
|
|
2 |
F |
-0.339 |
|
|
|
3 |
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 |
-12.523 |
0.000 |
0.000 |
y |
0.000 |
-12.523 |
0.000 |
z |
0.000 |
0.000 |
-20.705 |
|
Traceless |
| x | y | z |
x |
4.091 |
0.000 |
0.000 |
y |
0.000 |
4.091 |
0.000 |
z |
0.000 |
0.000 |
-8.182 |
|
Polar |
3z2-r2 | -16.364 |
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 |
0.872 |
0.000 |
0.000 |
y |
0.000 |
0.872 |
0.000 |
z |
0.000 |
0.000 |
1.905 |
<r2> (average value of r
2) Å
2
<r2> |
43.954 |
(<r2>)1/2 |
6.630 |