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	hartrees
Energy at 0K	-1034.660801
Energy at 298.15K
HF Energy	-1033.763947
Nuclear repulsion energy	216.503493

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	0.219	0.000
C2	0.000	0.521	0.000
C3	-1.407	0.894	0.000
Cl4	2.758	-0.198	0.000
Cl5	-2.478	-0.551	0.000
H6	-1.659	1.469	0.887
H7	-1.659	1.469	-0.887

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2034	2.6594	1.6470	3.7232	3.2131	3.2131
C2	1.2034		1.4560	2.8504	2.6994	2.1067	2.1067
C3	2.6594	1.4560		4.3064	1.7978	1.0865	1.0865
Cl4	1.6470	2.8504	4.3064		5.2477	4.8041	4.8041
Cl5	3.7232	2.6994	1.7978	5.2477		2.3529	2.3529
H6	3.2131	2.1067	1.0865	4.8041	2.3529		1.7732
H7	3.2131	2.1067	1.0865	4.8041	2.3529	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.664	C2	C1	Cl4	179.819
C2	C3	Cl5	111.690	C2	C3	H6	111.076
C2	C3	H7	111.076	Cl5	C3	H6	106.714
Cl5	C3	H7	106.714	H6	C3	H7	109.377

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

using model chemistry: QCISD/aug-cc-pVTZ

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: QCISD/aug-cc-pVTZ

States and conformations

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