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 CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.197	0.208	0.000
C2	0.000	0.480	0.000
C3	-1.404	0.911	0.000
Cl4	2.805	-0.225	0.000
Cl5	-2.539	-0.515	0.000
H6	-1.639	1.495	0.901
H7	-1.639	1.495	-0.901

Atom - Atom Distances (Å)

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2272	2.6941	1.6655	3.8047	3.2414	3.2414
C2	1.2272		1.4687	2.8921	2.7268	2.1277	2.1277
C3	2.6941	1.4687		4.3595	1.8222	1.0993	1.0993
Cl4	1.6655	2.8921	4.3595		5.3512	4.8492	4.8492
Cl5	3.8047	2.7268	1.8222	5.3512		2.3799	2.3799
H6	3.2414	2.1277	1.0993	4.8492	2.3799		1.8021
H7	3.2414	2.1277	1.0993	4.8492	2.3799	1.8021

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	175.751		C2	C1	Cl4	177.713
C2	C3	Cl5	111.454		C2	C3	H6	111.082
C2	C3	H7	111.082		Cl5	C3	H6	106.460
Cl5	C3	H7	106.460		H6	C3	H7	110.105