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	hartrees
Energy at 0K	-2648.676010
Energy at 298.15K
HF Energy	-2648.676010
Nuclear repulsion energy	124.498104

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-2.294
C2	0.000	0.000	-1.115
Br3	0.000	0.000	0.680
H4	0.000	0.000	-3.348

	C1	C2	Br3	H4
C1		1.1789	2.9739	1.0541
C2	1.1789		1.7950	2.2330
Br3	2.9739	1.7950		4.0280
H4	1.0541	2.2330	4.0280

Number	Element	Mulliken
1	C	0.048
2	C	-0.361
3	Br	0.118
4	H	0.195

	x	y	z	Total
	0.000	0.000	-0.513	0.513
CHELPG
AIM
ESP

All results from a given calculation for HCCBr (bromoacetylene)

using model chemistry: HF/Def2TZVPP

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>	83.921
(<r²>)^1/2	9.161