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/aug-cc-pVTZ

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	-0.128	0.000
H2	-1.567	0.464	0.000
Br3	0.810	1.101	0.000
Cl4	-0.669	-1.125	1.454
Cl5	-0.669	-1.125	-1.454

Atom - Atom Distances (Å)

	C1	H2	Br3	Cl4	Cl5
C1		1.0753	1.9230	1.7628	1.7628
H2	1.0753		2.4608	2.3330	2.3330
Br3	1.9230	2.4608		3.0422	3.0422
Cl4	1.7628	2.3330	3.0422		2.9081
Cl5	1.7628	2.3330	3.0422	2.9081

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	Br3	106.883		H2	C1	Cl4	108.127
H2	C1	Cl5	108.127		Br3	C1	Cl4	111.181
Br3	C1	Cl5	111.181		Cl4	C1	Cl5	111.151