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

All data (experiment and calculated) in the CCCBDB for PF₅ (Phosphorus pentafluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		184
	Energy 298.15K		170
	Atomization Enthalpy 298.15K	x	166	x
	Atomization Enthalpy 0K	x	169	x
	Entropy (298.15K)	x	169	x
	Entropy at any temperature		169
	Integrated Heat Capacity	x	169	x
	Heat Capacity (Cp)	x	169	x
	Nuclear Repulsion Energy		170
	HOMO-LUMO Energies		161
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	152
	Internal Coordinates	x	152	x
	Products of moments of inertia	x	164	x
	Rotational Constants	x	168	x
	Point Group		168
Vibrations	Vibrational Frequencies	x	166	x
	Vibrational Intensities		165
	Zero-point energies	x	166	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		140
	Dipole	x	142	x
	Quadrupole		137
	Polarizability		126
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1