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 CF₃Br (Bromotrifluoromethane)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.801
Br2	0.000	0.000	1.112
F3	0.000	1.240	-1.263
F4	1.074	-0.620	-1.263
F5	-1.074	-0.620	-1.263

Atom - Atom Distances (Å)

	C1	Br2	F3	F4	F5
C1		1.9132	1.3234	1.3234	1.3234
Br2	1.9132		2.6794	2.6794	2.6794
F3	1.3234	2.6794		2.1479	2.1479
F4	1.3234	2.6794	2.1479		2.1479
F5	1.3234	2.6794	2.1479	2.1479

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	F3	110.435		Br2	C1	F4	110.435
Br2	C1	F5	110.435		F3	C1	F4	108.491
F3	C1	F5	108.491		F4	C1	F5	108.491