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	hartrees
Energy at 0K	-541.882555
Energy at 298.15K	-541.883671
HF Energy	-541.882555
Nuclear repulsion energy	156.341241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	649	642	0.00
2	A₂"	281	278	128.41
3	E'	906	895	176.56
3	E'	906	895	176.56
4	E'	232	229	33.20
4	E'	231	229	33.20

Atom	x (Å)	y (Å)
Al1	0.000	0.000
F2	0.000	1.663
F3	1.440	-0.831
F4	-1.440	-0.831

	Al1	F2	F3	F4
Al1		1.6629	1.6629	1.6629
F2	1.6629		2.8803	2.8803
F3	1.6629	2.8803		2.8803
F4	1.6629	2.8803	2.8803

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	Al1	F3	120.000		F2	Al1	F4	120.000
F3	Al1	F4	120.000

All results from a given calculation for AlF₃ (Aluminum trifluoride)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Al	1.011
2	F	-0.337
3	F	-0.337
4	F	-0.337

<r²>	92.104
(<r²>)^1/2	9.597

All results from a given calculation for AlF3 (Aluminum trifluoride)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for AlF₃ (Aluminum trifluoride)