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	hartrees
Energy at 0K	-1034.696684
Energy at 298.15K
HF Energy	-1033.776683
Nuclear repulsion energy	217.352217

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	0.204	0.000
C2	0.000	0.525	0.000
C3	-1.394	0.912	0.000
Cl4	2.742	-0.235	0.000
Cl5	-2.470	-0.519	0.000
H6	-1.643	1.489	0.885
H7	-1.643	1.489	-0.885

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2131	2.6594	1.6324	3.7104	3.2163	3.2163
C2	1.2131		1.4463	2.8455	2.6814	2.1000	2.1000
C3	2.6594	1.4463		4.2918	1.7900	1.0858	1.0858
Cl4	1.6324	2.8455	4.2918		5.2194	4.7938	4.7938
Cl5	3.7104	2.6814	1.7900	5.2194		2.3452	2.3452
H6	3.2163	2.1000	1.0858	4.7938	2.3452		1.7703
H7	3.2163	2.1000	1.0858	4.7938	2.3452	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.894	C2	C1	Cl4	179.790
C2	C3	Cl5	111.460	C2	C3	H6	111.273
C2	C3	H7	111.273	Cl5	C3	H6	106.703
Cl5	C3	H7	106.703	H6	C3	H7	109.217

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

using model chemistry: MP2/aug-cc-pVQZ

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: MP2/aug-cc-pVQZ

States and conformations

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