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

All data (experiment and calculated) in the CCCBDB for AlN (Aluminum nitride)

INChI
InChI=1/Al.N

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   615  
Energy 298.15K   272  
Atomization Enthalpy 298.15K x223x
Atomization Enthalpy 0K x403x
Entropy (298.15K) entropy x242x
Entropy at any temperature   242  
Integrated Heat Capacity integrated heat capacity x242x
Heat Capacity (Cp) Heat capacity x242x
Nuclear Repulsion Energy   588  
HOMO-LUMO Energies HOMO energies   537  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x589  
Internal Coordinates bond lengths bond angles x589x
Products of moments of inertia moments of inertia x573x
Rotational Constants rotational constants x586x
Point Group  590 
Vibrations Vibrational Frequencies vibrations x581x
Vibrational Intensities  531 
Zero-point energies x581x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 237  
Electrostatics Atom charges   329  
Dipole dipole  327 
Quadrupole quadrupole  323 
Polarizability polarizability  318 
Other results Spin   355  
Number of basis functions   10  
Diagnostics   5  
Conformations   1