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	hartrees
Energy at 0K	-541.653708
Energy at 298.15K	-541.654872
HF Energy	-541.653708
Nuclear repulsion energy	154.622447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	655	626	0.00
2	A₂"	268	256	158.26
3	E'	937	896	108.75
3	E'	937	896	108.74
4	E'	253	241	42.18
4	E'	253	241	42.17

Atom	x (Å)	y (Å)
Al1	0.000	0.000
F2	0.000	1.681
F3	1.456	-0.841
F4	-1.456	-0.841

	Al1	F2	F3	F4
Al1		1.6814	1.6814	1.6814
F2	1.6814		2.9123	2.9123
F3	1.6814	2.9123		2.9123
F4	1.6814	2.9123	2.9123

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: PBE1PBE/6-31G

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	1.561
2	F	-0.520
3	F	-0.520
4	F	-0.520

<r²>	94.319
(<r²>)^1/2	9.712

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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