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	hartrees
Energy at 0K	-1034.686887
Energy at 298.15K
HF Energy	-1033.760386
Nuclear repulsion energy	239.902216

Atom	x (Å)	y (Å)	z (Å)
C1	-1.675	1.982	0.000
C2	-0.745	1.207	0.000
C3	0.392	0.300	0.000
Cl4	0.392	-0.719	1.473
Cl5	0.392	-0.719	-1.473
H6	-2.497	2.656	0.000
H7	1.331	0.843	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2099	2.6648	3.7060	3.7060	1.0634	3.2144
C2	1.2099		1.4550	2.6781	2.6781	2.2733	2.1082
C3	2.6648	1.4550		1.7910	1.7910	3.7282	1.0849
Cl4	3.7060	2.6781	1.7910		2.9464	4.6804	2.3433
Cl5	3.7060	2.6781	1.7910	2.9464		4.6804	2.3433
H6	1.0634	2.2733	3.7282	4.6804	4.6804		4.2357
H7	3.2144	2.1082	1.0849	2.3433	2.3433	4.2357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.764	C2	C1	H6	179.569
C2	C3	Cl4	110.766	C2	C3	Cl5	110.766
C2	C3	H7	111.375	Cl4	C3	Cl5	110.690
Cl4	C3	H7	106.545	Cl5	C3	H7	106.545

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

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

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