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All results from a given calculation for Li2F2 (Lithium fluoride dimer)

using model chemistry: M06-2X/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-214.936528
Energy at 298.15K 
HF Energy-214.936528
Nuclear repulsion energy51.975769
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 721 721 0.00 2.17 0.11 0.20
2 Ag 373 373 0.00 0.32 0.49 0.66
3 B1u 739 739 255.58 0.00 0.00 0.00
4 B2u 621 621 291.45 0.00 0.00 0.00
5 B3g 621 621 0.00 0.39 0.75 0.86
6 B3u 292 292 204.45 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1683.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1683.4 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.
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-311G**
ABC
0.97753 0.26093 0.20595

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.109 0.000
Li2 0.000 -1.109 0.000
F3 0.000 0.000 1.304
F4 0.000 0.000 -1.304

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.21721.71151.7115
Li22.21721.71151.7115
F31.71151.71152.6079
F41.71151.71152.6079

picture of Lithium fluoride dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li1 F3 Li2 80.741 Li1 F4 Li2 80.741
F3 Li1 F4 99.259 F3 Li2 F4 99.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.609      
2 Li 0.609      
3 F -0.609      
4 F -0.609      


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
 xyz
x -14.053 0.000 0.000
y 0.000 -3.060 0.000
z 0.000 0.000 -25.729
Traceless
 xyz
x 0.341 0.000 0.000
y 0.000 16.831 0.000
z 0.000 0.000 -17.172
Polar
3z2-r2-34.345
x2-y2-10.993
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.581 0.000 0.000
y 0.000 2.113 0.000
z 0.000 0.000 1.574


<r2> (average value of r2) Å2
<r2> 46.899
(<r2>)1/2 6.848