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 CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	0.211	0.000
C2	0.000	0.522	0.000
C3	-1.396	0.902	0.000
Cl4	2.751	-0.219	0.000
Cl5	-2.475	-0.532	0.000
H6	-1.645	1.479	0.886
H7	-1.645	1.479	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2060	2.6530	1.6427	3.7158	3.2074	3.2074
C2	1.2060		1.4470	2.8487	2.6909	2.0987	2.0987
C3	2.6530	1.4470		4.2957	1.7956	1.0854	1.0854
Cl4	1.6427	2.8487	4.2957		5.2354	4.7943	4.7943
Cl5	3.7158	2.6909	1.7956	5.2354		2.3492	2.3492
H6	3.2074	2.0987	1.0854	4.7943	2.3492		1.7713
H7	3.2074	2.0987	1.0854	4.7943	2.3492	1.7713

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	179.733		C2	C1	Cl4	179.792
C2	C3	Cl5	111.719		C2	C3	H6	111.133
C2	C3	H7	111.133		Cl5	C3	H6	106.646
Cl5	C3	H7	106.646		H6	C3	H7	109.360