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

All data (experiment and calculated) in the CCCBDB for LiBr (Lithium Bromide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		237
	Energy 298.15K		213
	Atomization Enthalpy 298.15K	x	199	x
	Atomization Enthalpy 0K		213
	Entropy (298.15K)	x	193	x
	Entropy at any temperature		193
	Integrated Heat Capacity		193
	Heat Capacity (Cp)	x	193	x
	Nuclear Repulsion Energy		215
	HOMO-LUMO Energies		198
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	205
	Internal Coordinates	x	205	x
	Products of moments of inertia	x	211	x
	Rotational Constants	x	215	x
	Point Group		217
Vibrations	Vibrational Frequencies	x	205	x
	Vibrational Intensities		179
	Zero-point energies	x	205	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		168
	Dipole	x	113	x
	Quadrupole		110
	Polarizability		114
Other results	Spin		11
	Number of basis functions		28
	Diagnostics		5
	Conformations		1