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

All data (experiment and calculated) in the CCCBDB for LiO (lithium oxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		259
	Energy 298.15K		237
	Atomization Enthalpy 298.15K	x	224	x
	Atomization Enthalpy 0K	x	241	x
	Entropy (298.15K)	x	207	x
	Entropy at any temperature		207
	Integrated Heat Capacity	x	207	x
	Heat Capacity (Cp)	x	207	x
	Nuclear Repulsion Energy		223
	HOMO-LUMO Energies		196
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	183
	Internal Coordinates	x	183	x
	Products of moments of inertia	x	218	x
	Rotational Constants	x	223	x
	Point Group		226
Vibrations	Vibrational Frequencies	x	220	x
	Vibrational Intensities		201
	Zero-point energies	x	220	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		139
	Dipole	x	137	x
	Quadrupole		139
	Polarizability		123
Other results	Spin		145
	Number of basis functions		32
	Diagnostics		5
	Conformations		1