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

All data (experiment and calculated) in the CCCBDB for Al2 (Aluminum diatomic)

Other names
Aluminum; dialuminum;

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 x    
Energy 0K   520  
Energy 298.15K   269  
Atomization Enthalpy 298.15K  256 
Atomization Enthalpy 0K x439x
Entropy (298.15K) entropy x244x
Entropy at any temperature   244  
Integrated Heat Capacity integrated heat capacity x244x
Heat Capacity (Cp) Heat capacity x244x
Nuclear Repulsion Energy   483  
HOMO-LUMO Energies HOMO energies   476  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x459  
Internal Coordinates bond lengths bond angles x459x
Products of moments of inertia moments of inertia x450x
Rotational Constants rotational constants x467x
Point Group  471 
Vibrations Vibrational Frequencies vibrations x463x
Vibrational Intensities  424 
Zero-point energies x463x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 240  
Electrostatics Atom charges   305  
Dipole dipole x292x
Quadrupole quadrupole  282 
Polarizability polarizability  288 
Other results Spin   187  
Number of basis functions   6  
Diagnostics   6  
Conformations   1