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	hartrees
Energy at 0K	-1034.627440
Energy at 298.15K
HF Energy	-1033.749170
Nuclear repulsion energy	216.926857

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	0.222	0.000
C2	0.000	0.515	0.000
C3	-1.411	0.880	0.000
Cl4	2.755	-0.183	0.000
Cl5	-2.473	-0.559	0.000
H6	-1.659	1.459	0.886
H7	-1.659	1.459	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2017	2.6589	1.6409	3.7215	3.2088	3.2088
C2	1.2017		1.4573	2.8426	2.6968	2.1048	2.1048
C3	2.6589	1.4573		4.2999	1.7893	1.0872	1.0872
Cl4	1.6409	2.8426	4.2999		5.2424	4.7932	4.7932
Cl5	3.7215	2.6968	1.7893	5.2424		2.3500	2.3500
H6	3.2088	2.1048	1.0872	4.7932	2.3500		1.7719
H7	3.2088	2.1048	1.0872	4.7932	2.3500	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.643	C2	C1	Cl4	179.864
C2	C3	Cl5	111.928	C2	C3	H6	110.785
C2	C3	H7	110.785	Cl5	C3	H6	107.017
Cl5	C3	H7	107.017	H6	C3	H7	109.148

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: CCSD/6-311+G(3df,2p)

States and conformations

	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/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)