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

All data (experiment and calculated) in the CCCBDB for AlF (Aluminum monofluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		283
	Energy 298.15K		260
	Atomization Enthalpy 298.15K	x	251	x
	Atomization Enthalpy 0K	x	260	x
	Entropy (298.15K)	x	243	x
	Entropy at any temperature		243
	Integrated Heat Capacity	x	243	x
	Heat Capacity (Cp)	x	243	x
	Nuclear Repulsion Energy		245
	HOMO-LUMO Energies		230
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	218
	Internal Coordinates	x	218	x
	Products of moments of inertia	x	225	x
	Rotational Constants	x	229	x
	Point Group		230
Vibrations	Vibrational Frequencies	x	227	x
	Vibrational Intensities		203
	Zero-point energies	x	227	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		166
	Dipole	x	157	x
	Quadrupole		154
	Polarizability		144
Other results	Spin		11
	Number of basis functions		35
	Diagnostics		6
	Conformations		1