Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ
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 |
676 |
650 |
0.00 |
3.76 |
0.05 |
0.10 |
2 |
Ag |
362 |
348 |
0.00 |
0.19 |
0.23 |
0.37 |
3 |
B1u |
684 |
657 |
270.04 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
574 |
552 |
273.51 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
567 |
545 |
0.00 |
0.69 |
0.75 |
0.86 |
6 |
B3u |
287 |
276 |
194.91 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1575.2 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1513.9 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 HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.448 |
|
|
|
2 |
Li |
0.448 |
|
|
|
3 |
F |
-0.448 |
|
|
|
4 |
F |
-0.448 |
|
|
|
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 |
-14.467 |
0.000 |
0.000 |
y |
0.000 |
-3.283 |
0.000 |
z |
0.000 |
0.000 |
-26.318 |
|
Traceless |
| x | y | z |
x |
0.333 |
0.000 |
0.000 |
y |
0.000 |
17.109 |
0.000 |
z |
0.000 |
0.000 |
-17.443 |
|
Polar |
3z2-r2 | -34.885 |
x2-y2 | -11.184 |
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 |
2.259 |
0.000 |
0.000 |
y |
0.000 |
2.555 |
0.000 |
z |
0.000 |
0.000 |
2.127 |
<r2> (average value of r
2) Å
2
<r2> |
48.132 |
(<r2>)1/2 |
6.938 |