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	hartrees
Energy at 0K	-1034.654341
Energy at 298.15K
HF Energy	-1033.764232
Nuclear repulsion energy	216.750214

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	0.220	0.000
C2	0.000	0.520	0.000
C3	-1.407	0.891	0.000
Cl4	2.755	-0.195	0.000
Cl5	-2.474	-0.553	0.000
H6	-1.659	1.467	0.886
H7	-1.659	1.467	-0.886

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2009	2.6562	1.6458	3.7182	3.2095	3.2095
C2	1.2009		1.4553	2.8467	2.6966	2.1055	2.1055
C3	2.6562	1.4553		4.3020	1.7950	1.0861	1.0861
Cl4	1.6458	2.8467	4.3020		5.2417	4.7993	4.7993
Cl5	3.7182	2.6966	1.7950	5.2417		2.3510	2.3510
H6	3.2095	2.1055	1.0861	4.7993	2.3510		1.7719
H7	3.2095	2.1055	1.0861	4.7993	2.3510	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.682	C2	C1	Cl4	179.826
C2	C3	Cl5	111.695	C2	C3	H6	111.049
C2	C3	H7	111.049	Cl5	C3	H6	106.776
Cl5	C3	H7	106.776	H6	C3	H7	109.308

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

using model chemistry: CCD/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: CCD/aug-cc-pVTZ

States and conformations

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