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	hartrees
Energy at 0K	-2686.493678
Energy at 298.15K
HF Energy	-2685.804620
Nuclear repulsion energy	145.015297

Atom	x (Å)	y (Å)
C1	0.374	-1.186
O2	-0.462	-2.025
H3	1.450	-1.342
Br4	0.000	0.705

	C1	O2	H3	Br4
C1		1.1842	1.0871	1.9275
O2	1.1842		2.0305	2.7683
H3	1.0871	2.0305		2.5079
Br4	1.9275	2.7683	2.5079

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	H3	126.699		O2	C1	Br4	123.894
H3	C1	Br4	109.407

All results from a given calculation for COHBr (Formyl bromide)

using model chemistry: MP2=FULL/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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