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: QCISD(T)=FULL/Def2TZVPP

States and conformations

Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	0.215	0.000
C2	0.000	0.515	0.000
C3	-1.406	0.893	0.000
Cl4	2.759	-0.200	0.000
Cl5	-2.482	-0.545	0.000
H6	-1.652	1.470	0.886
H7	-1.652	1.470	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2094	2.6656	1.6412	3.7321	3.2150	3.2150
C2	1.2094		1.4563	2.8506	2.6992	2.1044	2.1044
C3	2.6656	1.4563		4.3068	1.7962	1.0858	1.0858
Cl4	1.6412	2.8506	4.3068		5.2531	4.8000	4.8000
Cl5	3.7321	2.6992	1.7962	5.2531		2.3531	2.3531
H6	3.2150	2.1044	1.0858	4.8000	2.3531		1.7716
H7	3.2150	2.1044	1.0858	4.8000	2.3531	1.7716

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	179.311		C2	C1	Cl4	179.713
C2	C3	Cl5	111.752		C2	C3	H6	110.916
C2	C3	H7	110.916		Cl5	C3	H6	106.872
Cl5	C3	H7	106.872		H6	C3	H7	109.340