return to home page

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

All data (experiment and calculated) in the CCCBDB for CaF2 (Calcium difluoride)

Other names
Fluorite; Calcium fluoride; Acid-spar; Fluorspar;
INChI
InChI=1/Ca.2FH/h;2*1H/q+2;;/p-2

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   165  
Energy 298.15K   141  
Atomization Enthalpy 298.15K x119x
Atomization Enthalpy 0K x123x
Entropy (298.15K) entropy x138x
Entropy at any temperature   138  
Integrated Heat Capacity integrated heat capacity  138 
Heat Capacity (Cp) Heat capacity  138 
Nuclear Repulsion Energy   179  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles  159 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  178 
Point Group  180 
Vibrations Vibrational Frequencies vibrations x158x
Vibrational Intensities  141 
Zero-point energies x158x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   92  
Dipole dipole  91 
Quadrupole quadrupole  89 
Polarizability polarizability  93 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1