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: QCISD(T)=FULL/Def2TZVPP

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.299	1.886	0.000
C2	0.000	0.580	0.000
C3	1.371	0.070	0.000
C4	1.729	-1.221	0.000
Cl5	-1.288	-0.593	0.000
H6	0.503	2.611	0.000
H7	-1.318	2.239	0.000
H8	2.130	0.842	0.000
H9	2.772	-1.500	0.000
H10	0.992	-2.010	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3402	2.4673	3.7106	2.6691	1.0805	1.0781	2.6438	4.5714	4.1044
C2	1.3402		1.4628	2.4968	1.7416	2.0921	2.1186	2.1463	3.4657	2.7732
C3	2.4673	1.4628		1.3396	2.7400	2.6849	3.4545	1.0831	2.1041	2.1138
C4	3.7106	2.4968	1.3396		3.0817	4.0230	4.6103	2.1019	1.0797	1.0796
Cl5	2.6691	1.7416	2.7400	3.0817		3.6699	2.8319	3.7069	4.1601	2.6843
H6	1.0805	2.0921	2.6849	4.0230	3.6699		1.8582	2.4029	4.6951	4.6461
H7	1.0781	2.1186	3.4545	4.6103	2.8319	1.8582		3.7199	5.5413	4.8360
H8	2.6438	2.1463	1.0831	2.1019	3.7069	2.4029	3.7199		2.4285	3.0707
H9	4.5714	3.4657	2.1041	1.0797	4.1601	4.6951	5.5413	2.4285		1.8519
H10	4.1044	2.7732	2.1138	1.0796	2.6843	4.6461	4.8360	3.0707	1.8519

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.287		C1	C2	Cl5	119.444
C2	C1	H6	119.210		C2	C1	H7	121.972
C2	C3	C4	125.923		C2	C3	H8	114.094
C3	C2	Cl5	117.269		C3	C4	H9	120.476
C3	C4	H10	121.421		C4	C3	H8	119.983
H6	C1	H7	118.818		H9	C4	H10	118.104