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)/aug-cc-pVTZ

States and conformations

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.571	0.000
C2	-0.494	-0.571	0.000
Br3	-0.494	2.251	0.000
Br4	0.494	-2.251	0.000
H5	1.116	0.571	0.891
H6	1.116	0.571	-0.891
H7	-1.116	-0.571	0.891
H8	-1.116	-0.571	-0.891

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5104	1.9486	2.8227	1.0868	1.0868	2.1655	2.1655
C2	1.5104		2.8227	1.9486	2.1655	2.1655	1.0868	1.0868
Br3	1.9486	2.8227		4.6095	2.4915	2.4915	3.0243	3.0243
Br4	2.8227	1.9486	4.6095		3.0243	3.0243	2.4915	2.4915
H5	1.0868	2.1655	2.4915	3.0243		1.7827	2.5064	3.0757
H6	1.0868	2.1655	2.4915	3.0243	1.7827		3.0757	2.5064
H7	2.1655	1.0868	3.0243	2.4915	2.5064	3.0757		1.7827
H8	2.1655	1.0868	3.0243	2.4915	3.0757	2.5064	1.7827

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Br4	108.723		C1	C2	H7	111.948
C1	C2	H8	111.948		C2	C1	Br3	108.723
C2	C1	H5	111.948		C2	C1	H6	111.948
Br3	C1	H5	106.876		Br3	C1	H6	106.876
Br4	C2	H7	106.876		Br4	C2	H8	106.876
H5	C1	H6	110.198		H7	C2	H8	110.198