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 CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)

using model chemistry: CCSD=FULL/Def2TZVPP

States and conformations

Geometric Data calculated at CCSD=FULL/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.332
Cl2	1.454	0.000	-0.714
Cl3	-1.454	0.000	-0.714
C4	0.000	1.263	1.168
C5	0.000	-1.263	1.168
H6	0.000	2.140	0.531
H7	0.000	-2.140	0.531
H8	-0.887	1.278	1.797
H9	0.887	1.278	1.797
H10	0.887	-1.278	1.797
H11	-0.887	-1.278	1.797

Atom - Atom Distances (Å)

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.7911	1.7911	1.5143	1.5143	2.1496	2.1496	2.1365	2.1365	2.1365	2.1365
Cl2	1.7911		2.9082	2.6925	2.6925	2.8712	2.8712	3.6627	2.8734	2.8734	3.6627
Cl3	1.7911	2.9082		2.6925	2.6925	2.8712	2.8712	2.8734	3.6627	3.6627	2.8734
C4	1.5143	2.6925	2.6925		2.5253	1.0847	3.4622	1.0872	1.0872	2.7636	2.7636
C5	1.5143	2.6925	2.6925	2.5253		3.4622	1.0847	2.7636	2.7636	1.0872	1.0872
H6	2.1496	2.8712	2.8712	1.0847	3.4622		4.2808	1.7700	1.7700	3.7517	3.7517
H7	2.1496	2.8712	2.8712	3.4622	1.0847	4.2808		3.7517	3.7517	1.7700	1.7700
H8	2.1365	3.6627	2.8734	1.0872	2.7636	1.7700	3.7517		1.7740	3.1115	2.5562
H9	2.1365	2.8734	3.6627	1.0872	2.7636	1.7700	3.7517	1.7740		2.5562	3.1115
H10	2.1365	2.8734	3.6627	2.7636	1.0872	3.7517	1.7700	3.1115	2.5562		1.7740
H11	2.1365	3.6627	2.8734	2.7636	1.0872	3.7517	1.7700	2.5562	3.1115	1.7740

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C4	H6	110.510		C1	C4	H8	109.326
C1	C4	H9	109.326		C1	C5	H7	110.510
C1	C5	H10	109.326		C1	C5	H11	109.326
Cl2	C1	Cl3	108.550		Cl2	C1	C4	108.803
Cl2	C1	C5	108.803		Cl3	C1	C4	108.803
Cl3	C1	C5	108.803		C4	C1	C5	112.992
H6	C4	H8	109.158		H6	C4	H9	109.158
H7	C5	H10	109.158		H7	C5	H11	109.158
H8	C4	H9	109.345		H10	C5	H11	109.345