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

All data (experiment and calculated) in the CCCBDB for CaF₂ (Calcium difluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		155
	Energy 298.15K		139
	Atomization Enthalpy 298.15K	x	119	x
	Atomization Enthalpy 0K	x	123	x
	Entropy (298.15K)	x	138	x
	Entropy at any temperature		138
	Integrated Heat Capacity		138
	Heat Capacity (Cp)		138
	Nuclear Repulsion Energy		169
	HOMO-LUMO Energies		149
	Barriers to Internal Rotation		0
Geometries	Cartesians		149
	Internal Coordinates		149
	Products of moments of inertia		167
	Rotational Constants		169
	Point Group		170
Vibrations	Vibrational Frequencies	x	149	x
	Vibrational Intensities		132
	Zero-point energies	x	149	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		87
	Dipole		87
	Quadrupole		87
	Polarizability		88
Other results	Spin		0
	Number of basis functions		4
	Diagnostics		0
	Conformations		1