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	hartrees
Energy at 0K	-539.195106
Energy at 298.15K	-539.196345
HF Energy	-539.195106
Nuclear repulsion energy	157.706821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	704	679	0.00
2	A₂"	254	245	118.61
3	E'	1011	976	78.33
3	E'	1011	976	78.31
4	E'	267	257	33.84
4	E'	267	257	33.84

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		1.6485	1.6485	1.6485
F2	1.6485		2.8553	2.8553
F3	1.6485	2.8553		2.8553
F4	1.6485	2.8553	2.8553

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: B3LYP/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>	90.548
(<r²>)^1/2	9.516

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

using model chemistry: B3LYP/3-21G

States and conformations

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