Vibrational Frequencies calculated at PBE1PBE/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
717 |
685 |
0.00 |
8.90 |
0.08 |
0.15 |
2 |
Ag |
372 |
356 |
0.00 |
0.41 |
0.50 |
0.66 |
3 |
B1u |
671 |
641 |
221.47 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
614 |
587 |
291.21 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
591 |
565 |
0.00 |
0.17 |
0.75 |
0.86 |
6 |
B3u |
301 |
288 |
227.51 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1632.8 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 1560.8 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.626 |
|
|
|
2 |
Li |
0.626 |
|
|
|
3 |
F |
-0.626 |
|
|
|
4 |
F |
-0.626 |
|
|
|
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 |
-14.516 |
0.000 |
0.000 |
y |
0.000 |
-2.954 |
0.000 |
z |
0.000 |
0.000 |
-26.903 |
|
Traceless |
| x | y | z |
x |
0.412 |
0.000 |
0.000 |
y |
0.000 |
17.755 |
0.000 |
z |
0.000 |
0.000 |
-18.168 |
|
Polar |
3z2-r2 | -36.335 |
x2-y2 | -11.562 |
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 |
1.448 |
0.000 |
0.000 |
y |
0.000 |
2.467 |
0.000 |
z |
0.000 |
0.000 |
1.282 |
<r2> (average value of r
2) Å
2
<r2> |
47.079 |
(<r2>)1/2 |
6.861 |