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	hartrees
Energy at 0K	-1034.606204
Energy at 298.15K
HF Energy	-1033.759909
Nuclear repulsion energy	240.888465

Atom	x (Å)	y (Å)	z (Å)
C1	-1.676	1.972	0.000
C2	-0.741	1.197	0.000
C3	0.392	0.300	0.000
Cl4	0.392	-0.715	1.466
Cl5	0.392	-0.715	-1.466
H6	-2.500	2.642	0.000
H7	1.331	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2140	2.6594	3.6937	3.6937	1.0615	3.2128
C2	1.2140		1.4455	2.6623	2.6623	2.2755	2.1031
C3	2.6594	1.4455		1.7826	1.7826	3.7209	1.0843
Cl4	3.6937	2.6623	1.7826		2.9316	4.6663	2.3348
Cl5	3.6937	2.6623	1.7826	2.9316		4.6663	2.3348
H6	1.0615	2.2755	3.7209	4.6663	4.6663		4.2330
H7	3.2128	2.1031	1.0843	2.3348	2.3348	4.2330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.698	C2	C1	H6	179.409
C2	C3	Cl4	110.691	C2	C3	Cl5	110.691
C2	C3	H7	111.670	Cl4	C3	Cl5	110.631
Cl4	C3	H7	106.504	Cl5	C3	H7	106.504

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

using model chemistry: MP2/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: MP2/cc-pVTZ

States and conformations

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