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	hartrees
Energy at 0K	-1034.926392
Energy at 298.15K
HF Energy	-1033.777309
Nuclear repulsion energy	241.888382

Atom	x (Å)	y (Å)	z (Å)
C1	-1.655	1.973	0.000
C2	-0.739	1.203	0.000
C3	0.388	0.295	0.000
Cl4	0.388	-0.715	1.460
Cl5	0.388	-0.715	-1.460
H6	-2.472	2.648	0.000
H7	1.323	0.834	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.1966	2.6436	3.6778	3.6778	1.0597	3.1880
C2	1.1966		1.4471	2.6602	2.6602	2.2563	2.0946
C3	2.6436	1.4471		1.7747	1.7747	3.7033	1.0797
Cl4	3.6778	2.6602	1.7747		2.9192	4.6491	2.3249
Cl5	3.6778	2.6602	1.7747	2.9192		4.6491	2.3249
H6	1.0597	2.2563	3.7033	4.6491	4.6491		4.2058
H7	3.1880	2.0946	1.0797	2.3249	2.3249	4.2058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.806	C2	C1	H6	179.507
C2	C3	Cl4	110.910	C2	C3	Cl5	110.910
C2	C3	H7	111.145	Cl4	C3	Cl5	110.665
Cl4	C3	H7	106.519	Cl5	C3	H7	106.519

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)

using model chemistry: CCSD=FULL/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 CHCl2CCH (3,3-dichloropropyne)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)