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

All data (experiment and calculated) in the CCCBDB for PN (Phosphorus mononitride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		265
	Energy 298.15K		242
	Atomization Enthalpy 298.15K	x	235	x
	Atomization Enthalpy 0K	x	244	x
	Entropy (298.15K)	x	225	x
	Entropy at any temperature		225
	Integrated Heat Capacity	x	225	x
	Heat Capacity (Cp)	x	225	x
	Nuclear Repulsion Energy		228
	HOMO-LUMO Energies		214
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	181
	Internal Coordinates	x	181	x
	Products of moments of inertia	x	207	x
	Rotational Constants	x	211	x
	Point Group		212
Vibrations	Vibrational Frequencies	x	208	x
	Vibrational Intensities		191
	Zero-point energies	x	208	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		161
	Dipole	x	148	x
	Quadrupole		143
	Polarizability		139
Other results	Spin		12
	Number of basis functions		33
	Diagnostics		6
	Conformations		1