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

All data (experiment and calculated) in the CCCBDB for BN (boron nitride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		550
	Energy 298.15K		296
	Atomization Enthalpy 298.15K	x	251	x
	Atomization Enthalpy 0K	x	479	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		516
	HOMO-LUMO Energies		514
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	484
	Internal Coordinates	x	484	x
	Products of moments of inertia	x	506	x
	Rotational Constants	x	516	x
	Point Group		517
Vibrations	Vibrational Frequencies	x	516	x
	Vibrational Intensities		475
	Zero-point energies	x	516	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	250
Electrostatics	Atom charges		293
	Dipole		293
	Quadrupole		292
	Polarizability		281
Other results	Spin		270
	Number of basis functions		31
	Diagnostics		5
	Conformations		1