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)=FULL/Def2TZVPP

States and conformations

Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	1.226	-0.238	0.000
Br3	-1.586	-0.479	0.000
Cl4	2.689	0.795	0.000
H5	-0.047	1.264	0.889
H6	-0.047	1.264	-0.889
H7	1.264	-0.862	0.887
H8	1.264	-0.862	-0.887

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5116	1.9440	2.6934	1.0837	1.0837	2.1574	2.1574
C2	1.5116		2.8226	1.7912	2.1603	2.1603	1.0846	1.0846
Br3	1.9440	2.8226		4.4610	2.4891	2.4891	3.0090	3.0090
Cl4	2.6934	1.7912	4.4610		2.9146	2.9146	2.3588	2.3588
H5	1.0837	2.1603	2.4891	2.9146		1.7776	2.4968	3.0638
H6	1.0837	2.1603	2.4891	2.9146	1.7776		3.0638	2.4968
H7	2.1574	1.0846	3.0090	2.3588	2.4968	3.0638		1.7738
H8	2.1574	1.0846	3.0090	2.3588	3.0638	2.4968	1.7738

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	108.976		C1	C2	H7	111.341
C1	C2	H8	111.341		C2	C1	Br3	108.892
C2	C1	Cl4	38.970		C2	C1	H6	111.629
Br3	C1	H5	107.141		Br3	C1	H6	107.141
Cl4	C2	H7	107.662		Cl4	C2	H8	107.662
H5	C1	H6	110.195		H7	C2	H8	109.715