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

All data (experiment and calculated) in the CCCBDB for Be₂ (Beryllium diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		195
	Energy 298.15K		12
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K	x	0	x
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity	x	0	x
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		190
	HOMO-LUMO Energies		180
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	181
	Internal Coordinates	x	181	x
	Products of moments of inertia	x	173	x
	Rotational Constants	x	181	x
	Point Group		192
Vibrations	Vibrational Frequencies		190
	Vibrational Intensities		171
	Zero-point energies		190
	Vibrational scaling factors
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	150
Electrostatics	Atom charges		109
	Dipole	x	109	x
	Quadrupole		109
	Polarizability		85
Other results	Spin		157
	Number of basis functions		35
	Diagnostics		6
	Conformations		1