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	hartrees
Energy at 0K	-1034.660950
Energy at 298.15K
HF Energy	-1033.763452
Nuclear repulsion energy	240.750065

Atom	x (Å)	y (Å)	z (Å)
C1	-1.668	1.977	0.000
C2	-0.745	1.206	0.000
C3	0.391	0.299	0.000
Cl4	0.391	-0.717	1.466
Cl5	0.391	-0.717	-1.466
H6	-2.489	2.651	0.000
H7	1.329	0.841	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2027	2.6561	3.6945	3.6945	1.0623	3.2050
C2	1.2027		1.4535	2.6721	2.6721	2.2650	2.1056
C3	2.6561	1.4535		1.7841	1.7841	3.7184	1.0834
Cl4	3.6945	2.6721	1.7841		2.9325	4.6681	2.3364
Cl5	3.6945	2.6721	1.7841	2.9325		4.6681	2.3364
H6	1.0623	2.2650	3.7184	4.6681	4.6681		4.2253
H7	3.2050	2.1056	1.0834	2.3364	2.3364	4.2253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.758	C2	C1	H6	179.534
C2	C3	Cl4	110.830	C2	C3	Cl5	110.830
C2	C3	H7	111.363	Cl4	C3	Cl5	110.536
Cl4	C3	H7	106.560	Cl5	C3	H7	106.560

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

using model chemistry: CCSD/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: CCSD/aug-cc-pVTZ

States and conformations

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