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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for LiF (lithium fluoride)

Other names
Fluorolithium; Lithium fluoride; Lithium fluoride (Li3F3); Lithium fluoride (LiF); Lithium fluorure; Lithium monofluoride; NTL 50; TLD 100; TLD 700; Trilithium trifluoride;
INChI
InChI=1/FH.Li/h1H;/q;+1/p-1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   258  
Energy 298.15K   227  
Atomization Enthalpy 298.15K x219x
Atomization Enthalpy 0K x226x
Entropy (298.15K) entropy x192x
Entropy at any temperature   192  
Integrated Heat Capacity integrated heat capacity x192x
Heat Capacity (Cp) Heat capacity x192x
Nuclear Repulsion Energy   223  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x196  
Internal Coordinates bond lengths bond angles x196x
Products of moments of inertia moments of inertia x215x
Rotational Constants rotational constants x220x
Point Group  221 
Vibrations Vibrational Frequencies vibrations x220x
Vibrational Intensities  199 
Zero-point energies x220x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x154x
Quadrupole quadrupole  148 
Polarizability polarizability  137 
Other results Spin   10  
Number of basis functions   5  
Diagnostics   5  
Conformations   1