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	hartrees
Energy at 0K	-2574.836954
Energy at 298.15K	-2574.839932
HF Energy	-2574.836954
Nuclear repulsion energy	13.003610

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.000	-1.385
Br2	0.000	0.000	0.040

	H1	Br2
H1		1.4243
Br2	1.4243

Number	Element	Mulliken	CHELPG	AIM	ESP
1	H	0.216
2	Br	-0.216

	x	y	z	Total
	0.000	0.000	-0.838	0.838
CHELPG
AIM
ESP

All results from a given calculation for HBr (hydrogen bromide)

using model chemistry: B3LYP/daug-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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<r²>	13.637
(<r²>)^1/2	3.693