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	hartrees
Energy at 0K	-2574.786984
Energy at 298.15K	-2574.789962
HF Energy	-2574.786984
Nuclear repulsion energy	13.000500

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

	H1	Br2
H1		1.4247
Br2	1.4247

Number	Element	Mulliken	CHELPG	AIM	ESP
1	H	0.129
2	Br	-0.129

	x	y	z	Total
	0.000	0.000	-1.059	1.059
CHELPG
AIM
ESP

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

using model chemistry: B3LYPultrafine/TZVP

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>	13.574
(<r²>)^1/2	3.684