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

All data (experiment and calculated) in the CCCBDB for LiF (lithium fluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		245
	Energy 298.15K		226
	Atomization Enthalpy 298.15K	x	219	x
	Atomization Enthalpy 0K	x	226	x
	Entropy (298.15K)	x	192	x
	Entropy at any temperature		192
	Integrated Heat Capacity	x	192	x
	Heat Capacity (Cp)	x	192	x
	Nuclear Repulsion Energy		210
	HOMO-LUMO Energies		187
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	183
	Internal Coordinates	x	183	x
	Products of moments of inertia	x	204	x
	Rotational Constants	x	208	x
	Point Group		208
Vibrations	Vibrational Frequencies	x	208	x
	Vibrational Intensities		187
	Zero-point energies	x	208	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		141
	Dipole	x	146	x
	Quadrupole		142
	Polarizability		131
Other results	Spin		12
	Number of basis functions		33
	Diagnostics		5
	Conformations		1