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: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.304	1.879	0.000
C2	0.000	0.580	0.000
C3	1.366	0.074	0.000
C4	1.736	-1.207	0.000
Cl5	-1.286	-0.598	0.000
H6	0.492	2.609	0.000
H7	-1.323	2.228	0.000
H8	2.119	0.851	0.000
H9	2.781	-1.475	0.000
H10	1.011	-2.005	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3346	2.4593	3.6996	2.6651	1.0793	1.0769	2.6328	4.5571	4.1010
C2	1.3346		1.4564	2.4912	1.7441	2.0874	2.1134	2.1367	3.4575	2.7756
C3	2.4593	1.4564		1.3332	2.7356	2.6812	3.4452	1.0826	2.0978	2.1091
C4	3.6996	2.4912	1.3332		3.0827	4.0133	4.5996	2.0932	1.0785	1.0786
Cl5	2.6651	1.7441	2.7356	3.0827		3.6666	2.8264	3.7010	4.1601	2.6933
H6	1.0793	2.0874	2.6812	4.0133	3.6666		1.8541	2.3958	4.6814	4.6428
H7	1.0769	2.1134	3.4452	4.5996	2.8264	1.8541		3.7078	5.5274	4.8338
H8	2.6328	2.1367	1.0826	2.0932	3.7010	2.3958	3.7078		2.4180	3.0637
H9	4.5571	3.4575	2.0978	1.0785	4.1601	4.6814	5.5274	2.4180		1.8477
H10	4.1010	2.7756	2.1091	1.0786	2.6933	4.6428	4.8338	3.0637	1.8477

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.509		C1	C2	Cl5	119.318
C2	C1	H6	119.330		C2	C1	H7	122.062
C2	C3	C4	126.460		C2	C3	H8	113.797
C3	C2	Cl5	117.173		C3	C4	H9	120.518
C3	C4	H10	121.613		C4	C3	H8	119.743
H6	C1	H7	118.609		H9	C4	H10	117.869