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	hartrees
Energy at 0K	-1035.067169
Energy at 298.15K
HF Energy	-1033.748246
Nuclear repulsion energy	240.422247

Atom	x (Å)	y (Å)	z (Å)
C1	-1.674	1.979	0.000
C2	-0.744	1.200	0.000
C3	0.392	0.299	0.000
Cl4	0.392	-0.717	1.469
Cl5	0.392	-0.717	-1.469
H6	-2.495	2.652	0.000
H7	1.331	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2137	2.6634	3.7007	3.7007	1.0615	3.2138
C2	1.2137		1.4499	2.6688	2.6688	2.2752	2.1054
C3	2.6634	1.4499		1.7859	1.7859	3.7249	1.0844
Cl4	3.7007	2.6688	1.7859		2.9387	4.6736	2.3380
Cl5	3.7007	2.6688	1.7859	2.9387		4.6736	2.3380
H6	1.0615	2.2752	3.7249	4.6736	4.6736		4.2334
H7	3.2138	2.1054	1.0844	2.3380	2.3380	4.2334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.541	C2	C1	H6	179.410
C2	C3	Cl4	110.703	C2	C3	Cl5	110.703
C2	C3	H7	111.539	Cl4	C3	Cl5	110.724
Cl4	C3	H7	106.511	Cl5	C3	H7	106.511

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

using model chemistry: MP4=FULL/Def2TZVPP

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: MP4=FULL/Def2TZVPP

States and conformations

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