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	hartrees
Energy at 0K	-534.752535
Energy at 298.15K	-534.753517
HF Energy	-534.752535
Nuclear repulsion energy	159.847941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	726	638	0.00
2	A₂"	238	209	56.09
3	E'	1062	933	86.53
3	E'	1062	933	86.52
4	E'	232	204	20.46
4	E'	232	204	20.46

Atom	x (Å)	y (Å)
Al1	0.000	0.000
F2	0.000	1.621
F3	1.404	-0.810
F4	-1.404	-0.810

	Al1	F2	F3	F4
Al1		1.6207	1.6207	1.6207
F2	1.6207		2.8072	2.8072
F3	1.6207	2.8072		2.8072
F4	1.6207	2.8072	2.8072

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: mPW1PW91/STO-3G

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	0.884
2	F	-0.295
3	F	-0.295
4	F	-0.295

<r²>	85.521
(<r²>)^1/2	9.248

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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