Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHBrF₂ (Methane, bromodifluoro-)

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

States and conformations

Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	-0.897	0.000
H2	-1.506	-0.974	0.000
Br3	0.077	0.954	0.000
F4	0.077	-1.501	1.084
F5	0.077	-1.501	-1.084

Atom - Atom Distances (Å)

	C1	H2	Br3	F4	F5
C1		1.0837	1.9169	1.3386	1.3386
H2	1.0837		2.4936	1.9893	1.9893
Br3	1.9169	2.4936		2.6834	2.6834
F4	1.3386	1.9893	2.6834		2.1676
F5	1.3386	1.9893	2.6834	2.1676

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	109.241		H2	C1	F4	109.979
H2	C1	F5	109.979		Br3	C1	F4	109.750
Br3	C1	F5	109.750		F4	C1	F5	108.128