Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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		192
	Energy 298.15K		168
	Atomization Enthalpy 298.15K	x	114	x
	Atomization Enthalpy 0K	x	118	x
	Entropy (298.15K)	x	133	x
	Entropy at any temperature		133
	Integrated Heat Capacity		133
	Heat Capacity (Cp)		133
	Nuclear Repulsion Energy		190
	HOMO-LUMO Energies		186
	Barriers to Internal Rotation		0
Geometries	Cartesians		186
	Internal Coordinates		185
	Products of moments of inertia		187
	Rotational Constants		191
	Point Group		195
Vibrations	Vibrational Frequencies	fun.	183	x
	Vibrational Intensities		171
	Zero-point energies		183
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		117
	Dipole		119
	Quadrupole		115
	Polarizability		122
Other results	Spin		0
	Number of basis functions		6
	Conformations		1