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

All data (experiment and calculated) in the CCCBDB for Mg2 (Magnesium diatomic)

Other names
Magnesium; Magnesium dimer; dimagnesium;

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   591  
Energy 298.15K   201  
Atomization Enthalpy 298.15K x181x
Atomization Enthalpy 0K x184x
Entropy (298.15K) entropy x158x
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity x158x
Heat Capacity (Cp) Heat capacity x158x
Nuclear Repulsion Energy   562  
HOMO-LUMO Energies HOMO energies   486  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x531  
Internal Coordinates bond lengths bond angles x531x
Products of moments of inertia moments of inertia x533x
Rotational Constants rotational constants x544x
Point Group  569 
Vibrations Vibrational Frequencies vibrations x542x
Vibrational Intensities  527 
Zero-point energies x542x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   339  
Dipole dipole x408x
Quadrupole quadrupole  361 
Polarizability polarizability  322 
Other results Spin   10  
Number of basis functions   35  
Diagnostics   5  
Conformations   1