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	hartrees
Energy at 0K	-1034.655779
Energy at 298.15K
HF Energy	-1033.763641
Nuclear repulsion energy	240.921651

Atom	x (Å)	y (Å)	z (Å)
C1	-1.666	1.976	0.000
C2	-0.744	1.206	0.000
C3	0.391	0.299	0.000
Cl4	0.391	-0.717	1.465
Cl5	0.391	-0.717	-1.465
H6	-2.487	2.650	0.000
H7	1.328	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2010	2.6539	3.6915	3.6915	1.0621	3.2024
C2	1.2010		1.4531	2.6706	2.6706	2.2631	2.1046
C3	2.6539	1.4531		1.7827	1.7827	3.7160	1.0833
Cl4	3.6915	2.6706	1.7827		2.9305	4.6650	2.3352
Cl5	3.6915	2.6706	1.7827	2.9305		4.6650	2.3352
H6	1.0621	2.2631	3.7160	4.6650	4.6650		4.2224
H7	3.2024	2.1046	1.0833	2.3352	2.3352	4.2224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.782	C2	C1	H6	179.544
C2	C3	Cl4	110.835	C2	C3	Cl5	110.835
C2	C3	H7	111.317	Cl4	C3	Cl5	110.552
Cl4	C3	H7	106.570	Cl5	C3	H7	106.570

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

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