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	hartrees
Energy at 0K	-712.556275
Energy at 298.15K
HF Energy	-712.556275
Nuclear repulsion energy	133.970869

Atom	x (Å)	y (Å)	z (Å)
I1	0.000	0.000	0.982
Br2	0.000	0.000	-1.487

	I1	Br2
I1		2.4687
Br2	2.4687

Number	Element	Mulliken	CHELPG	AIM	ESP
1	I	0.098
2	Br	-0.098

	x	y	z	Total
	0.000	0.000	0.625	0.625
CHELPG
AIM
ESP

All results from a given calculation for IBr (Iodine monobromide)

using model chemistry: PBE1PBE/cc-pVTZ-PP

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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<r²>	106.664
(<r²>)^1/2	10.328