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: MP4=FULL/Def2TZVPP

States and conformations

Geometric Data calculated at MP4=FULL/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.301	1.888	0.000
C2	0.000	0.581	0.000
C3	1.369	0.071	0.000
C4	1.728	-1.220	0.000
Cl5	-1.285	-0.595	0.000
H6	0.501	2.613	0.000
H7	-1.320	2.241	0.000
H8	2.130	0.843	0.000
H9	2.771	-1.499	0.000
H10	0.989	-2.008	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3419	2.4680	3.7121	2.6713	1.0806	1.0782	2.6457	4.5729	4.1045
C2	1.3419		1.4610	2.4958	1.7418	2.0930	2.1209	2.1459	3.4647	2.7713
C3	2.4680	1.4610		1.3407	2.7370	2.6857	3.4552	1.0835	2.1050	2.1140
C4	3.7121	2.4958	1.3407		3.0773	4.0249	4.6118	2.1026	1.0798	1.0797
Cl5	2.6713	1.7418	2.7370	3.0773		3.6715	2.8359	3.7055	4.1558	2.6778
H6	1.0806	2.0930	2.6857	4.0249	3.6715		1.8583	2.4050	4.6970	4.6467
H7	1.0782	2.1209	3.4552	4.6118	2.8359	1.8583		3.7219	5.5428	4.8359
H8	2.6457	2.1459	1.0835	2.1026	3.7055	2.4050	3.7219		2.4287	3.0711
H9	4.5729	3.4647	2.1050	1.0798	4.1558	4.6970	5.5428	2.4287		1.8530
H10	4.1045	2.7713	2.1140	1.0797	2.6778	4.6467	4.8359	3.0711	1.8530

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.351		C1	C2	Cl5	119.493
C2	C1	H6	119.149		C2	C1	H7	122.035
C2	C3	C4	125.899		C2	C3	H8	114.168
C3	C2	Cl5	117.156		C3	C4	H9	120.461
C3	C4	H10	121.343		C4	C3	H8	119.932
H6	C1	H7	118.816		H9	C4	H10	118.196