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

All data (experiment and calculated) in the CCCBDB for PF₃ (Phosphorus trifluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		225
	Energy 298.15K		210
	Atomization Enthalpy 298.15K	x	204	x
	Atomization Enthalpy 0K	x	208	x
	Entropy (298.15K)	x	193	x
	Entropy at any temperature		193
	Integrated Heat Capacity	x	193	x
	Heat Capacity (Cp)	x	193	x
	Nuclear Repulsion Energy		191
	HOMO-LUMO Energies		182
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	172
	Internal Coordinates	x	172	x
	Products of moments of inertia		179
	Rotational Constants	x	183	x
	Point Group		183
Vibrations	Vibrational Frequencies	x	182	x
	Vibrational Intensities	x	178	x
	Zero-point energies	x	182	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		147
	Dipole	x	147	x
	Quadrupole	x	141	x
	Polarizability		129
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1