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

All data (experiment and calculated) in the CCCBDB for Al (Aluminum atom)

Other names
Alaun; Aluminium; Aluminum; Aluminum 27;
INChI
InChI=1/Al

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   886  
Energy 298.15K   324  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x332x
Entropy at any temperature   332  
Integrated Heat Capacity integrated heat capacity x332x
Heat Capacity (Cp) Heat capacity x332x
Nuclear Repulsion Energy   51  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  3  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  742 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole x138x
Quadrupole quadrupole  370 
Polarizability polarizability x7x
Other results Spin   672  
Number of basis functions   8  
Diagnostics   5  
Conformations   1