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

All data (experiment and calculated) in the CCCBDB for CaO (Calcium monoxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		165
	Energy 298.15K		155
	Atomization Enthalpy 298.15K	x	135	x
	Atomization Enthalpy 0K	x	136	x
	Entropy (298.15K)	x	146	x
	Entropy at any temperature		146
	Integrated Heat Capacity	x	146	x
	Heat Capacity (Cp)	x	146	x
	Nuclear Repulsion Energy		157
	HOMO-LUMO Energies		155
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	158
	Internal Coordinates	x	158	x
	Products of moments of inertia	x	155	x
	Rotational Constants	x	157	x
	Point Group		158
Vibrations	Vibrational Frequencies	x	157	x
	Vibrational Intensities		142
	Zero-point energies	x	157	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		96
	Dipole		96
	Quadrupole		95
	Polarizability		96
Other results	Spin		0
	Number of basis functions		18
	Diagnostics		4
	Conformations		1