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 CBr₂ClF (dibromochlorofluoromethane)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.132	0.510	0.000
F2	-1.253	1.244	0.000
Cl3	1.254	1.605	0.000
Br4	-0.132	-0.593	1.597
Br5	-0.132	-0.593	-1.597

Atom - Atom Distances (Å)

	C1	F2	Cl3	Br4	Br5
C1		1.3399	1.7667	1.9409	1.9409
F2	1.3399		2.5328	2.6801	2.6801
Cl3	1.7667	2.5328		3.0502	3.0502
Br4	1.9409	2.6801	3.0502		3.1940
Br5	1.9409	2.6801	3.0502	3.1940

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
F2	C1	Cl3	108.455		F2	C1	Br4	108.153
F2	C1	Br5	108.153		Cl3	C1	Br4	110.625
Cl3	C1	Br5	110.625		Br4	C1	Br5	110.735