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=FULL/Def2TZVPP

States and conformations

Geometric Data calculated at CCSD=FULL/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.289	1.880	0.000
C2	0.000	0.579	0.000
C3	1.369	0.063	0.000
C4	1.724	-1.221	0.000
Cl5	-1.289	-0.586	0.000
H6	0.513	2.600	0.000
H7	-1.304	2.237	0.000
H8	2.129	0.832	0.000
H9	2.765	-1.500	0.000
H10	0.991	-2.011	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3323	2.4599	3.6972	2.6605	1.0782	1.0760	2.6358	4.5554	4.0954
C2	1.3323		1.4633	2.4927	1.7376	2.0849	2.1097	2.1440	3.4595	2.7727
C3	2.4599	1.4633		1.3323	2.7365	2.6776	3.4461	1.0808	2.0955	2.1078
C4	3.6972	2.4927	1.3323		3.0796	4.0085	4.5970	2.0924	1.0777	1.0775
Cl5	2.6605	1.7376	2.7365	3.0796		3.6602	2.8233	3.7006	4.1561	2.6884
H6	1.0782	2.0849	2.6776	4.0085	3.6602		1.8530	2.3956	4.6778	4.6352
H7	1.0760	2.1097	3.4461	4.5970	2.8233	1.8530		3.7099	5.5251	4.8282
H8	2.6358	2.1440	1.0808	2.0924	3.7006	2.3956	3.7099		2.4168	3.0617
H9	4.5554	3.4595	2.0955	1.0777	4.1561	4.6778	5.5251	2.4168		1.8464
H10	4.0954	2.7727	2.1078	1.0775	2.6884	4.6352	4.8282	3.0617	1.8464

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.202		C1	C2	Cl5	119.554
C2	C1	H6	119.370		C2	C1	H7	121.969
C2	C3	C4	126.101		C2	C3	H8	114.016
C3	C2	Cl5	117.245		C3	C4	H9	120.442
C3	C4	H10	121.657		C4	C3	H8	119.883
H6	C1	H7	118.661		H9	C4	H10	117.901