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	hartrees
Energy at 0K	-542.211878
Energy at 298.15K	-542.213131
HF Energy	-542.211878
Nuclear repulsion energy	159.448022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	718	686	0.00
2	A₂"	296	283	150.70
3	E'	992	948	192.15
3	E'	992	948	193.29
4	E'	248	237	36.65
4	E'	248	237	36.97

Atom	x (Å)	y (Å)
Al1	0.000	0.000
F2	0.000	1.631
F3	1.412	-0.815
F4	-1.412	-0.815

	Al1	F2	F3	F4
Al1		1.6305	1.6305	1.6305
F2	1.6305		2.8241	2.8241
F3	1.6305	2.8241		2.8241
F4	1.6305	2.8241	2.8241

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: M06-2X/aug-cc-pVTZ

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	1.535
2	F	-0.512
3	F	-0.512
4	F	-0.512

<r²>	89.008
(<r²>)^1/2	9.434

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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