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

All data (experiment and calculated) in the CCCBDB for AlFCl₂ (Aluminum dichloride fluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		224
	Energy 298.15K		207
	Atomization Enthalpy 298.15K	x	201	x
	Atomization Enthalpy 0K	x	207	x
	Entropy (298.15K)	x	192	x
	Entropy at any temperature		192
	Integrated Heat Capacity	x	192	x
	Heat Capacity (Cp)	x	192	x
	Nuclear Repulsion Energy		192
	HOMO-LUMO Energies		181
	Barriers to Internal Rotation		0
Geometries	Cartesians		174
	Internal Coordinates		174
	Products of moments of inertia		180
	Rotational Constants		184
	Point Group		185
Vibrations	Vibrational Frequencies	x	181	x
	Vibrational Intensities		178
	Zero-point energies	x	181	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		149
	Dipole		147
	Quadrupole		145
	Polarizability		128
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1