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-pVDZ

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.435	-0.904	0.000
H2	-1.530	-0.987	0.000
Br3	0.078	0.963	0.000
F4	0.078	-1.517	1.101
F5	0.078	-1.517	-1.101

Atom - Atom Distances (Å)

	C1	H2	Br3	F4	F5
C1		1.0979	1.9367	1.3599	1.3599
H2	1.0979		2.5273	2.0190	2.0190
Br3	1.9367	2.5273		2.7131	2.7131
F4	1.3599	2.0190	2.7131		2.2014
F5	1.3599	2.0190	2.7131	2.2014

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	109.667		H2	C1	F4	110.008
H2	C1	F5	110.008		Br3	C1	F4	109.530
Br3	C1	F5	109.530		F4	C1	F5	108.073