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

All data (experiment and calculated) in the CCCBDB for HPO (HPO)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		251
	Energy 298.15K		231
	Atomization Enthalpy 298.15K	x	227	x
	Atomization Enthalpy 0K	x	233	x
	Entropy (298.15K)	x	216	x
	Entropy at any temperature		216
	Integrated Heat Capacity	x	216	x
	Heat Capacity (Cp)	x	216	x
	Nuclear Repulsion Energy		213
	HOMO-LUMO Energies		201
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	188
	Internal Coordinates	x	188	x
	Products of moments of inertia	x	192	x
	Rotational Constants	x	196	x
	Point Group		197
Vibrations	Vibrational Frequencies	x	195	x
	Vibrational Intensities		186
	Zero-point energies	x	195	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		159
	Dipole		150
	Quadrupole		144
	Polarizability		137
Other results	Spin		12
	Number of basis functions		33
	Diagnostics		6
	Conformations		1