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

All data (experiment and calculated) in the CCCBDB for BeCl (beryllium chloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		240
	Energy 298.15K		217
	Atomization Enthalpy 298.15K	x	211	x
	Atomization Enthalpy 0K	x	224	x
	Entropy (298.15K)	x	198	x
	Entropy at any temperature		198
	Integrated Heat Capacity	x	198	x
	Heat Capacity (Cp)	x	198	x
	Nuclear Repulsion Energy		208
	HOMO-LUMO Energies		182
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	192
	Internal Coordinates	x	192	x
	Products of moments of inertia	x	202	x
	Rotational Constants	x	206	x
	Point Group		211
Vibrations	Vibrational Frequencies	x	205	x
	Vibrational Intensities		189
	Zero-point energies	x	205	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		145
	Dipole		142
	Quadrupole		146
	Polarizability		126
Other results	Spin		135
	Number of basis functions		32
	Diagnostics		5
	Conformations		1