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

All data (experiment and calculated) in the CCCBDB for P₂ (Phosphorus diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		321
	Energy 298.15K		264
	Atomization Enthalpy 298.15K	x	254	x
	Atomization Enthalpy 0K	x	258	x
	Entropy (298.15K)	x	249	x
	Entropy at any temperature		249
	Integrated Heat Capacity	x	249	x
	Heat Capacity (Cp)	x	249	x
	Nuclear Repulsion Energy		284
	HOMO-LUMO Energies		273
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	256
	Internal Coordinates	x	256	x
	Products of moments of inertia	x	263	x
	Rotational Constants	x	267	x
	Point Group		268
Vibrations	Vibrational Frequencies	x	266	x
	Vibrational Intensities		236
	Zero-point energies	x	266	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		184
	Dipole	x	156	x
	Quadrupole		170
	Polarizability		162
Other results	Spin		12
	Number of basis functions		36
	Diagnostics		6
	Conformations		1