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	hartrees
Energy at 0K	-902.127692
Energy at 298.15K	-902.128601
Nuclear repulsion energy	195.447895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	792	786	156.57
2	A₁	489	486	36.04
3	A₁	219	218	29.44
4	B₁	249	247	77.43
5	B₂	908	902	126.91
6	B₂	174	173	11.20

Atom	y (Å)	z (Å)
Al1	0.000	-0.423
Cl2	0.000	1.661
F3	1.431	-1.263
F4	-1.431	-1.263

	Al1	Cl2	F3	F4
Al1		2.0832	1.6600	1.6600
Cl2	2.0832		3.2554	3.2554
F3	1.6600	3.2554		2.8627
F4	1.6600	3.2554	2.8627

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	Al1	F3	120.427		Cl2	Al1	F4	120.427
F3	Al1	F4	119.145

All results from a given calculation for AlF₂Cl (Aluminum chloride difluoride)

using model chemistry: PBEPBE/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	0.715
2	Cl	-0.161
3	F	-0.277
4	F	-0.277

	x	y	z	Total
	0.000	0.000	0.455	0.455
CHELPG
AIM
ESP

<r²>	136.848
(<r²>)^1/2	11.698

All results from a given calculation for AlF2Cl (Aluminum chloride difluoride)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for AlF₂Cl (Aluminum chloride difluoride)