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

using model chemistry: CCD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCD/6-31G(2df,p)
 hartrees
Energy at 0K-214.498082
Energy at 298.15K 
HF Energy-213.995108
Nuclear repulsion energy51.276684
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 CCD/6-31G(2df,p)
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 373 354 0.00      
2 Ag 703 666 0.00      
3 B1u 707 670 249.54      
4 B2u 592 561 293.30      
5 B3g 582 551 0.00      
6 B3u 302 286 200.58      

Unscaled Zero Point Vibrational Energy (zpe) 1629.8 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1543.8 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.
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G(2df,p)
ABC
0.95150 0.25394 0.20045

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.124 0.000
Li2 0.000 -1.124 0.000
F3 0.000 0.000 1.322
F4 0.000 0.000 -1.322

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.24731.73481.7348
Li22.24731.73481.7348
F31.73481.73482.6435
F41.73481.73482.6435

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 80.737 Li1 F4 Li2 80.737
F3 Li1 F4 99.263 F3 Li2 F4 99.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability