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/aug-cc-pVTZ

States and conformations

Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.302	1.882	0.000
C2	0.000	0.583	0.000
C3	1.372	0.071	0.000
C4	1.733	-1.214	0.000
Cl5	-1.288	-0.596	0.000
H6	0.495	2.612	0.000
H7	-1.324	2.230	0.000
H8	2.130	0.846	0.000
H9	2.778	-1.488	0.000
H10	1.001	-2.009	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3342	2.4665	3.7051	2.6669	1.0814	1.0791	2.6444	4.5658	4.1035
C2	1.3342		1.4641	2.4960	1.7458	2.0889	2.1131	2.1463	3.4647	2.7781
C3	2.4665	1.4641		1.3346	2.7418	2.6880	3.4536	1.0841	2.0993	2.1127
C4	3.7051	2.4960	1.3346		3.0829	4.0211	4.6045	2.0974	1.0806	1.0807
Cl5	2.6669	1.7458	2.7418	3.0829		3.6704	2.8259	3.7094	4.1623	2.6893
H6	1.0814	2.0889	2.6880	4.0211	3.6704		1.8593	2.4070	4.6925	4.6485
H7	1.0791	2.1131	3.4536	4.6045	2.8259	1.8593		3.7213	5.5359	4.8342
H8	2.6444	2.1463	1.0841	2.0974	3.7094	2.4070	3.7213		2.4215	3.0697
H9	4.5658	3.4647	2.0993	1.0806	4.1623	4.6925	5.5359	2.4215		1.8522
H10	4.1035	2.7781	2.1127	1.0807	2.6893	4.6485	4.8342	3.0697	1.8522

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.568		C1	C2	Cl5	119.369
C2	C1	H6	119.347		C2	C1	H7	121.883
C2	C3	C4	126.156		C2	C3	H8	113.937
C3	C2	Cl5	117.063		C3	C4	H9	120.374
C3	C4	H10	121.669		C4	C3	H8	119.907
H6	C1	H7	118.770		H9	C4	H10	117.957