return to home page

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

All data (experiment and calculated) in the CCCBDB for MgH (magnesium monohydride)

Other names
Magnesium hydride;
INChI
InChI=1/Mg.H

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   265  
Energy 298.15K   233  
Atomization Enthalpy 298.15K x226x
Atomization Enthalpy 0K x234x
Entropy (298.15K) entropy x203x
Entropy at any temperature   203  
Integrated Heat Capacity integrated heat capacity x203x
Heat Capacity (Cp) Heat capacity x203x
Nuclear Repulsion Energy   235  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x211  
Internal Coordinates bond lengths bond angles x211x
Products of moments of inertia moments of inertia x222x
Rotational Constants rotational constants x227x
Point Group  237 
Vibrations Vibrational Frequencies vibrations x228x
Vibrational Intensities  203 
Zero-point energies x228x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  148 
Quadrupole quadrupole  147 
Polarizability polarizability  136 
Other results Spin   154  
Number of basis functions   5  
Diagnostics   5  
Conformations   1