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	hartrees
Energy at 0K	-24.810806
Energy at 298.15K	-24.811628
HF Energy	-24.810806
Nuclear repulsion energy	9.858492

Atom	x (Å)	y (Å)	z (Å)
I1	0.000	0.000	1.046
Br2	0.000	0.000	-1.584

	I1	Br2
I1		2.6302
Br2	2.6302

Number	Element	Mulliken	CHELPG	AIM	ESP
1	I	0.108
2	Br	-0.108

	x	y	z	Total
	0.000	0.000	1.010	1.010
CHELPG
AIM
ESP

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

using model chemistry: B3LYP/CEP-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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<r²>	46.995
(<r²>)^1/2	6.855