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 CCl₂I₂ (dichlorodiiodomethane)

using model chemistry: CCSD(T)=FULL/cc-pVTZ-PP

States and conformations

Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ-PP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.662
Cl2	0.000	1.445	1.687
Cl3	0.000	-1.445	1.687
I4	1.770	0.000	-0.579
I5	-1.770	0.000	-0.579

Atom - Atom Distances (Å)

	C1	Cl2	Cl3	I4	I5
C1		1.7720	1.7720	2.1615	2.1615
Cl2	1.7720		2.8901	3.2181	3.2181
Cl3	1.7720	2.8901		3.2181	3.2181
I4	2.1615	3.2181	3.2181		3.5408
I5	2.1615	3.2181	3.2181	3.5408

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl2	C1	Cl3	109.268		Cl2	C1	I4	109.395
Cl2	C1	I5	109.395		Cl3	C1	I4	109.395
Cl3	C1	I5	109.395		I4	C1	I5	109.977