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: CCD/aug-cc-pVTZ

States and conformations

Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.301	1.881	0.000
C2	0.000	0.582	0.000
C3	1.371	0.070	0.000
C4	1.731	-1.214	0.000
Cl5	-1.288	-0.594	0.000
H6	0.498	2.610	0.000
H7	-1.322	2.229	0.000
H8	2.130	0.843	0.000
H9	2.776	-1.488	0.000
H10	0.999	-2.009	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3326	2.4648	3.7019	2.6646	1.0811	1.0788	2.6429	4.5622	4.1008
C2	1.3326		1.4640	2.4946	1.7445	2.0875	2.1115	2.1461	3.4631	2.7771
C3	2.4648	1.4640		1.3328	2.7406	2.6862	3.4518	1.0839	2.0975	2.1111
C4	3.7019	2.4946	1.3328		3.0820	4.0175	4.6014	2.0953	1.0804	1.0804
Cl5	2.6646	1.7445	2.7406	3.0820		3.6680	2.8236	3.7080	4.1612	2.6892
H6	1.0811	2.0875	2.6862	4.0175	3.6680		1.8587	2.4052	4.6884	4.6455
H7	1.0788	2.1115	3.4518	4.6014	2.8236	1.8587		3.7196	5.5324	4.8317
H8	2.6429	2.1461	1.0839	2.0953	3.7080	2.4052	3.7196		2.4189	3.0678
H9	4.5622	3.4631	2.0975	1.0804	4.1612	4.6884	5.5324	2.4189		1.8516
H10	4.1008	2.7771	2.1111	1.0804	2.6892	4.6455	4.8317	3.0678	1.8516

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.544		C1	C2	Cl5	119.382
C2	C1	H6	119.365		C2	C1	H7	121.877
C2	C3	C4	126.181		C2	C3	H8	113.939
C3	C2	Cl5	117.074		C3	C4	H9	120.364
C3	C4	H10	121.694		C4	C3	H8	119.879
H6	C1	H7	118.758		H9	C4	H10	117.942