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

All data (experiment and calculated) in the CCCBDB for CaF (Calcuium monofluoride)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   176  
Energy 298.15K   7  
Atomization Enthalpy 298.15K x3x
Atomization Enthalpy 0K  134 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   174  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x174  
Internal Coordinates bond lengths bond angles x174x
Products of moments of inertia moments of inertia x168x
Rotational Constants rotational constants x172x
Point Group  175 
Vibrations Vibrational Frequencies vibrations x172x
Vibrational Intensities  153 
Zero-point energies x172x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   98  
Dipole dipole  97 
Quadrupole quadrupole  95 
Polarizability polarizability  99 
Other results Spin   174  
Number of basis functions   3  
Diagnostics   0  
Conformations   1