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

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

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		600
	Energy 298.15K		270
	Atomization Enthalpy 298.15K	x	223	x
	Atomization Enthalpy 0K	x	403	x
	Entropy (298.15K)	x	242	x
	Entropy at any temperature		242
	Integrated Heat Capacity	x	242	x
	Heat Capacity (Cp)	x	242	x
	Nuclear Repulsion Energy		573
	HOMO-LUMO Energies		522
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	574
	Internal Coordinates	x	574	x
	Products of moments of inertia	x	562	x
	Rotational Constants	x	573	x
	Point Group		575
Vibrations	Vibrational Frequencies	x	568	x
	Vibrational Intensities		518
	Zero-point energies	x	568	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	228
Electrostatics	Atom charges		322
	Dipole		322
	Quadrupole		322
	Polarizability		311
Other results	Spin		349
	Number of basis functions		35
	Diagnostics		5
	Conformations		1