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 C₆H₄Cl₂ (1,4-dichlorobenzene)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.384
C2	0.000	0.000	-1.384
C3	0.000	1.210	0.696
C4	0.000	-1.210	0.696
C5	0.000	-1.210	-0.696
C6	0.000	1.210	-0.696
Cl7	0.000	0.000	3.114
Cl8	0.000	0.000	-3.114
H9	0.000	2.144	1.243
H10	0.000	-2.144	1.243
H11	0.000	-2.144	-1.243
H12	0.000	2.144	-1.243

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	Cl7	Cl8	H9	H10	H11	H12
C1		2.7685	1.3919	1.3919	2.4069	2.4069	1.7302	4.4987	2.1486	2.1486	3.3908	3.3908
C2	2.7685		2.4069	2.4069	1.3919	1.3919	4.4987	1.7302	3.3908	3.3908	2.1486	2.1486
C3	1.3919	2.4069		2.4201	2.7922	1.3928	2.7039	3.9984	1.0820	3.3982	3.8742	2.1523
C4	1.3919	2.4069	2.4201		1.3928	2.7922	2.7039	3.9984	3.3982	1.0820	2.1523	3.8742
C5	2.4069	1.3919	2.7922	1.3928		2.4201	3.9984	2.7039	3.8742	2.1523	1.0820	3.3982
C6	2.4069	1.3919	1.3928	2.7922	2.4201		3.9984	2.7039	2.1523	3.8742	3.3982	1.0820
Cl7	1.7302	4.4987	2.7039	2.7039	3.9984	3.9984		6.2289	2.8460	2.8460	4.8561	4.8561
Cl8	4.4987	1.7302	3.9984	3.9984	2.7039	2.7039	6.2289		4.8561	4.8561	2.8460	2.8460
H9	2.1486	3.3908	1.0820	3.3982	3.8742	2.1523	2.8460	4.8561		4.2879	4.9562	2.4855
H10	2.1486	3.3908	3.3982	1.0820	2.1523	3.8742	2.8460	4.8561	4.2879		2.4855	4.9562
H11	3.3908	2.1486	3.8742	2.1523	1.0820	3.3982	4.8561	2.8460	4.9562	2.4855		4.2879
H12	3.3908	2.1486	2.1523	3.8742	3.3982	1.0820	4.8561	2.8460	2.4855	4.9562	4.2879

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C6	119.617		C1	C3	H9	120.055
C1	C4	C5	119.617		C1	C4	H10	120.055
C2	C5	C4	119.617		C2	C5	H11	120.055
C2	C6	C3	119.617		C2	C6	H12	120.055
C3	C1	C4	120.766		C3	C1	Cl7	119.617
C3	C6	H12	120.328		C4	C1	Cl7	119.617
C4	C5	H11	120.328		C5	C2	C6	120.766
C5	C2	Cl8	119.617		C5	C4	H10	120.328
C6	C2	Cl8	119.617		C6	C3	H9	120.328