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(T)=FULL/cc-pVTZ

States and conformations

Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.307	1.881	0.000
C2	0.000	0.581	0.000
C3	1.367	0.078	0.000
C4	1.733	-1.207	0.000
Cl5	-1.283	-0.601	0.000
H6	0.487	2.611	0.000
H7	-1.327	2.223	0.000
H8	2.121	0.851	0.000
H9	2.776	-1.478	0.000
H10	1.002	-1.997	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3359	2.4600	3.7008	2.6670	1.0785	1.0755	2.6382	4.5593	4.0935
C2	1.3359		1.4562	2.4897	1.7445	2.0873	2.1112	2.1386	3.4559	2.7662
C3	2.4600	1.4562		1.3361	2.7355	2.6808	3.4431	1.0800	2.0993	2.1078
C4	3.7008	2.4897	1.3361		3.0762	4.0155	4.5962	2.0937	1.0775	1.0773
Cl5	2.6670	1.7445	2.7355	3.0762		3.6672	2.8243	3.7012	4.1525	2.6777
H6	1.0785	2.0873	2.6808	4.0155	3.6672		1.8549	2.4019	4.6856	4.6369
H7	1.0755	2.1112	3.4431	4.5962	2.8243	1.8549		3.7114	5.5252	4.8203
H8	2.6382	2.1386	1.0800	2.0937	3.7012	2.4019	3.7114		2.4187	3.0606
H9	4.5593	3.4559	2.0993	1.0775	4.1525	4.6856	5.5252	2.4187		1.8488
H10	4.0935	2.7662	2.1078	1.0773	2.6777	4.6369	4.8203	3.0606	1.8488

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.488		C1	C2	Cl5	119.355
C2	C1	H6	119.280		C2	C1	H7	121.833
C2	C3	C4	126.102		C2	C3	H8	114.147
C3	C2	Cl5	117.157		C3	C4	H9	120.486
C3	C4	H10	121.333		C4	C3	H8	119.752
H6	C1	H7	118.887		H9	C4	H10	118.181