Vibrational Frequencies calculated at HF/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 |
737 |
665 |
0.00 |
1.26 |
0.09 |
0.16 |
2 |
Ag |
392 |
354 |
0.00 |
0.11 |
0.37 |
0.54 |
3 |
B1u |
741 |
669 |
265.45 |
0.00 |
0.09 |
0.17 |
4 |
B2u |
620 |
560 |
316.88 |
0.00 |
0.75 |
0.86 |
5 |
B3g |
614 |
554 |
0.00 |
0.42 |
0.75 |
0.86 |
6 |
B3u |
311 |
281 |
219.64 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1707.9 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1541.6 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.653 |
|
|
|
2 |
Li |
0.653 |
|
|
|
3 |
F |
-0.653 |
|
|
|
4 |
F |
-0.653 |
|
|
|
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 |
-13.653 |
0.000 |
0.000 |
y |
0.000 |
-2.622 |
0.000 |
z |
0.000 |
0.000 |
-25.701 |
|
Traceless |
| x | y | z |
x |
0.509 |
0.000 |
0.000 |
y |
0.000 |
17.055 |
0.000 |
z |
0.000 |
0.000 |
-17.563 |
|
Polar |
3z2-r2 | -35.127 |
x2-y2 | -11.031 |
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 |
1.414 |
0.000 |
0.000 |
y |
0.000 |
1.847 |
0.000 |
z |
0.000 |
0.000 |
1.260 |
<r2> (average value of r
2) Å
2
<r2> |
46.720 |
(<r2>)1/2 |
6.835 |