return to home page

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

All data (experiment and calculated) in the CCCBDB for MgF (Magnesium monofluoride)

Other names
Magnesium fluoride;

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 x    
Energy 0K   262  
Energy 298.15K   215  
Atomization Enthalpy 298.15K x207x
Atomization Enthalpy 0K x230x
Entropy (298.15K) entropy x182x
Entropy at any temperature   182  
Integrated Heat Capacity integrated heat capacity x182x
Heat Capacity (Cp) Heat capacity x182x
Nuclear Repulsion Energy   219  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x195  
Internal Coordinates bond lengths bond angles x195x
Products of moments of inertia moments of inertia x199x
Rotational Constants rotational constants x204x
Point Group  223 
Vibrations Vibrational Frequencies vibrations x216x
Vibrational Intensities  204 
Zero-point energies x216x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  151 
Quadrupole quadrupole  151 
Polarizability polarizability  118 
Other results Spin   149  
Number of basis functions   5  
Diagnostics   5  
Conformations   1