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 CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.647	0.000
C2	1.223	-0.242	0.000
Br3	-1.588	-0.478	0.000
Cl4	2.695	0.795	0.000
H5	-0.049	1.267	0.892
H6	-0.049	1.267	-0.892
H7	1.265	-0.865	0.891
H8	1.265	-0.865	-0.891

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5121	1.9465	2.6986	1.0870	1.0870	2.1633	2.1633
C2	1.5121		2.8209	1.7999	2.1654	2.1654	1.0878	1.0878
Br3	1.9465	2.8209		4.4678	2.4918	2.4918	3.0137	3.0137
Cl4	2.6986	1.7999	4.4678		2.9233	2.9233	2.3644	2.3644
H5	1.0870	2.1654	2.4918	2.9233		1.7841	2.5038	3.0737
H6	1.0870	2.1654	2.4918	2.9233	1.7841		3.0737	2.5038
H7	2.1633	1.0878	3.0137	2.3644	2.5038	3.0737		1.7817
H8	2.1633	1.0878	3.0137	2.3644	3.0737	2.5038	1.7817

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	108.823		C1	C2	H7	111.588
C1	C2	H8	111.588		C2	C1	Br3	108.646
C2	C1	Cl4	39.147		C2	C1	H6	111.807
Br3	C1	H5	107.018		Br3	C1	H6	107.018
Cl4	C2	H7	107.346		Cl4	C2	H8	107.346
H5	C1	H6	110.297		H7	C2	H8	109.960