Vibrational Frequencies calculated at BLYP/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 |
Ag |
678 |
676 |
0.00 |
9.69 |
0.07 |
0.14 |
| 2 |
Ag |
359 |
358 |
0.00 |
0.42 |
0.48 |
0.65 |
| 3 |
B1u |
683 |
681 |
224.32 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
574 |
573 |
264.24 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
565 |
564 |
0.00 |
0.97 |
0.75 |
0.86 |
| 6 |
B3u |
284 |
283 |
173.04 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1570.9 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 1567.0 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 BLYP/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Li |
0.515 |
|
|
|
| 2 |
Li |
0.515 |
|
|
|
| 3 |
F |
-0.515 |
|
|
|
| 4 |
F |
-0.515 |
|
|
|
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 |
-14.756 |
0.000 |
0.000 |
| y |
0.000 |
-3.950 |
0.000 |
| z |
0.000 |
0.000 |
-25.908 |
|
| Traceless |
| | x | y | z |
| x |
0.173 |
0.000 |
0.000 |
| y |
0.000 |
16.382 |
0.000 |
| z |
0.000 |
0.000 |
-16.555 |
|
| Polar |
| 3z2-r2 | -33.111 |
| x2-y2 | -10.806 |
| 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 |
2.229 |
0.000 |
0.000 |
| y |
0.000 |
3.019 |
0.000 |
| z |
0.000 |
0.000 |
1.973 |
<r2> (average value of r
2) Å
2
| <r2> |
48.739 |
| (<r2>)1/2 |
6.981 |