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

All data (experiment and calculated) in the CCCBDB for MgH2 (magnesium dihydride)

Other names
Magnesium hydride;

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   271  
Energy 298.15K   243  
Atomization Enthalpy 298.15K  238 
Atomization Enthalpy 0K  244 
Entropy (298.15K) entropy  211 
Entropy at any temperature   211  
Integrated Heat Capacity integrated heat capacity  211 
Heat Capacity (Cp) Heat capacity  211 
Nuclear Repulsion Energy   242  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  215  
Internal Coordinates bond lengths bond angles  215 
Products of moments of inertia moments of inertia  226 
Rotational Constants rotational constants  231 
Point Group  244 
Vibrations Vibrational Frequencies vibrations  235 
Vibrational Intensities  205 
Zero-point energies  235 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole x154x
Quadrupole quadrupole  147 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1