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 CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: CCSD/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.289	1.882	0.000
C2	0.000	0.579	0.000
C3	1.370	0.060	0.000
C4	1.728	-1.225	0.000
Cl5	-1.292	-0.584	0.000
H6	0.516	2.604	0.000
H7	-1.307	2.243	0.000
H8	2.132	0.833	0.000
H9	2.773	-1.502	0.000
H10	0.996	-2.021	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3348	2.4642	3.7047	2.6623	1.0818	1.0795	2.6385	4.5636	4.1093
C2	1.3348		1.4652	2.4984	1.7385	2.0900	2.1155	2.1471	3.4669	2.7844
C3	2.4642	1.4652		1.3346	2.7395	2.6834	3.4538	1.0849	2.0995	2.1147
C4	3.7047	2.4984	1.3346		3.0877	4.0167	4.6084	2.0976	1.0810	1.0810
Cl5	2.6623	1.7385	2.7395	3.0877		3.6655	2.8269	3.7059	4.1678	2.7024
H6	1.0818	2.0900	2.6834	4.0167	3.6655		1.8583	2.3973	4.6852	4.6501
H7	1.0795	2.1155	3.4538	4.6084	2.8269	1.8583		3.7163	5.5376	4.8460
H8	2.6385	2.1471	1.0849	2.0976	3.7059	2.3973	3.7163		2.4212	3.0717
H9	4.5636	3.4669	2.0995	1.0810	4.1678	4.6852	5.5376	2.4212		1.8512
H10	4.1093	2.7844	2.1147	1.0810	2.7024	4.6501	4.8460	3.0717	1.8512

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.234		C1	C2	Cl5	119.478
C2	C1	H6	119.375		C2	C1	H7	122.031
C2	C3	C4	126.275		C2	C3	H8	113.860
C3	C2	Cl5	117.288		C3	C4	H9	120.358
C3	C4	H10	121.851		C4	C3	H8	119.865
H6	C1	H7	118.594		H9	C4	H10	117.792