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 CH₂ClCCl₃ (1,1,1,2-tetrachloroethane)

using model chemistry: QCISD(T)/Def2TZVPP

States and conformations

Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.270	0.284	0.000
C2	-1.257	0.371	0.000
Cl3	-2.047	-1.218	0.000
Cl4	0.860	1.970	0.000
Cl5	0.860	-0.545	1.454
Cl6	0.860	-0.545	-1.454
H7	-1.567	0.907	0.893
H8	-1.567	0.907	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	Cl5	Cl6	H7	H8
C1		1.5295	2.7611	1.7871	1.7741	1.7741	2.1359	2.1359
C2	1.5295		1.7745	2.6535	2.7264	2.7264	1.0871	1.0871
Cl3	2.7611	1.7745		4.3149	3.3192	3.3192	2.3548	2.3548
Cl4	1.7871	2.6535	4.3149		2.9051	2.9051	2.7964	2.7964
Cl5	1.7741	2.7264	3.3192	2.9051		2.9073	2.8835	3.6752
Cl6	1.7741	2.7264	3.3192	2.9051	2.9073		3.6752	2.8835
H7	2.1359	1.0871	2.3548	2.7964	2.8835	3.6752		1.7862
H8	2.1359	1.0871	2.3548	2.7964	3.6752	2.8835	1.7862

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl3	113.170		C1	C2	H7	108.243
C1	C2	H8	108.243		C2	C1	Cl4	106.013
C2	C1	Cl5	111.017		C2	C1	Cl6	111.017
Cl3	C2	H7	108.352		Cl3	C2	H8	108.352
Cl4	C1	Cl5	109.327		Cl4	C1	Cl6	109.327
Cl5	C1	Cl6	110.042		H7	C2	H8	110.487