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/6-311+G(3df,2p)

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.283	1.878	0.000
C2	0.000	0.576	0.000
C3	1.366	0.056	0.000
C4	1.723	-1.227	0.000
Cl5	-1.291	-0.579	0.000
H6	0.523	2.597	0.000
H7	-1.297	2.244	0.000
H8	2.128	0.827	0.000
H9	2.766	-1.505	0.000
H10	0.993	-2.022	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3320	2.4570	3.6962	2.6555	1.0801	1.0782	2.6299	4.5537	4.1035
C2	1.3320		1.4616	2.4938	1.7323	2.0873	2.1128	2.1426	3.4612	2.7817
C3	2.4570	1.4616		1.3319	2.7321	2.6766	3.4464	1.0834	2.0967	2.1118
C4	3.6962	2.4938	1.3319		3.0829	4.0075	4.6006	2.0932	1.0796	1.0793
Cl5	2.6555	1.7323	2.7321	3.0829		3.6574	2.8228	3.6967	4.1615	2.7022
H6	1.0801	2.0873	2.6766	4.0075	3.6574		1.8539	2.3892	4.6746	4.6429
H7	1.0782	2.1128	3.4464	4.6006	2.8228	1.8539		3.7064	5.5280	4.8421
H8	2.6299	2.1426	1.0834	2.0932	3.6967	2.3892	3.7064		2.4171	3.0666
H9	4.5537	3.4612	2.0967	1.0796	4.1615	4.6746	5.5280	2.4171		1.8469
H10	4.1035	2.7817	2.1118	1.0793	2.7022	4.6429	4.8421	3.0666	1.8469

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.090		C1	C2	Cl5	119.552
C2	C1	H6	119.475		C2	C1	H7	122.118
C2	C3	C4	126.363		C2	C3	H8	113.847
C3	C2	Cl5	117.358		C3	C4	H9	120.436
C3	C4	H10	121.937		C4	C3	H8	119.789
H6	C1	H7	118.407		H9	C4	H10	117.627