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 CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

States and conformations

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.492	0.572	0.000
C2	-0.492	-0.572	0.000
Br3	-0.492	2.251	0.000
Br4	0.492	-2.251	0.000
H5	1.113	0.569	0.889
H6	1.113	0.569	-0.889
H7	-1.113	-0.569	0.889
H8	-1.113	-0.569	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5091	1.9470	2.8231	1.0837	1.0837	2.1603	2.1603
C2	1.5091		2.8231	1.9470	2.1603	2.1603	1.0837	1.0837
Br3	1.9470	2.8231		4.6091	2.4893	2.4893	3.0212	3.0212
Br4	2.8231	1.9470	4.6091		3.0212	3.0212	2.4893	2.4893
H5	1.0837	2.1603	2.4893	3.0212		1.7770	2.4995	3.0668
H6	1.0837	2.1603	2.4893	3.0212	1.7770		3.0668	2.4995
H7	2.1603	1.0837	3.0212	2.4893	2.4995	3.0668		1.7770
H8	2.1603	1.0837	3.0212	2.4893	3.0668	2.4995	1.7770

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Br4	108.880		C1	C2	H7	111.814
C1	C2	H8	111.814		C2	C1	Br3	108.880
C2	C1	H5	111.814		C2	C1	H6	111.814
Br3	C1	H5	106.967		Br3	C1	H6	106.967
Br4	C2	H7	106.967		Br4	C2	H8	106.967
H5	C1	H6	110.154		H7	C2	H8	110.154