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 CHBrCl₂ (Methane, bromodichloro-)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.133	0.000
H2	-1.576	0.464	0.000
Br3	0.814	1.104	0.000
Cl4	-0.673	-1.126	1.452
Cl5	-0.673	-1.126	-1.452

Atom - Atom Distances (Å)

	C1	H2	Br3	Cl4	Cl5
C1		1.0823	1.9340	1.7595	1.7595
H2	1.0823		2.4743	2.3351	2.3351
Br3	1.9340	2.4743		3.0485	3.0485
Cl4	1.7595	2.3351	3.0485		2.9042
Cl5	1.7595	2.3351	3.0485	2.9042

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	106.805		H2	C1	Cl4	108.136
H2	C1	Cl5	108.136		Br3	C1	Cl4	111.164
Br3	C1	Cl5	111.164		Cl4	C1	Cl5	111.238