Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for AlF₃ (Aluminum trifluoride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		909
	Energy 298.15K		846
	Atomization Enthalpy 298.15K	x	41	x
	Atomization Enthalpy 0K	x	41	x
	Entropy (298.15K)	x	36	x
	Entropy at any temperature		36
	Integrated Heat Capacity	x	36	x
	Heat Capacity (Cp)	x	36	x
	Nuclear Repulsion Energy		885
	HOMO-LUMO Energies		849
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	864
	Internal Coordinates	x	863	x
	Products of moments of inertia		851
	Rotational Constants		860
	Point Group		888
Vibrations	Vibrational Frequencies	fun.	857	x
	Vibrational Intensities		863
	Zero-point energies	x	857	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		433
	Dipole	x	438	x
	Quadrupole		432
	Polarizability		490
Other results	Spin		0
	Number of basis functions		35
	Conformations		1