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	hartrees
Energy at 0K	-539.195087
Energy at 298.15K	-539.196325
HF Energy	-539.195087
Nuclear repulsion energy	157.698360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	703	678	0.00
2	A₂"	255	246	118.58
3	E'	1010	975	78.25
3	E'	1010	975	78.22
4	E'	266	256	33.89
4	E'	266	256	33.90

Atom	x (Å)	y (Å)
Al1	0.000	0.000
F2	0.000	1.649
F3	1.428	-0.824
F4	-1.428	-0.824

	Al1	F2	F3	F4
Al1		1.6486	1.6486	1.6486
F2	1.6486		2.8555	2.8555
F3	1.6486	2.8555		2.8555
F4	1.6486	2.8555	2.8555

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: B3LYPultrafine/3-21G

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	1.252
2	F	-0.417
3	F	-0.417
4	F	-0.417

<r²>	90.556
(<r²>)^1/2	9.516

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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