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

All data (experiment and calculated) in the CCCBDB for CaF (Calcuium monofluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		167
	Energy 298.15K		5
	Atomization Enthalpy 298.15K	x	3	x
	Atomization Enthalpy 0K		134
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		165
	HOMO-LUMO Energies		165
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	165
	Internal Coordinates	x	165	x
	Products of moments of inertia	x	163	x
	Rotational Constants	x	165	x
	Point Group		166
Vibrations	Vibrational Frequencies	x	165	x
	Vibrational Intensities		146
	Zero-point energies	x	165	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		94
	Dipole		94
	Quadrupole		94
	Polarizability		95
Other results	Spin		165
	Number of basis functions		17
	Diagnostics		0
	Conformations		1