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 CHFClI (fluorochloroiodomethane)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

States and conformations

Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.979	0.472	0.416
H2	1.052	0.609	1.486
F3	1.259	1.637	-0.209
Cl4	2.145	-0.754	-0.071
I5	-1.032	-0.101	-0.017

Atom - Atom Distances (Å)

	C1	H2	F3	Cl4	I5
C1		1.0810	1.3512	1.7607	2.1356
H2	1.0810		1.9927	2.3399	2.6666
F3	1.3512	1.9927		2.5532	2.8819
Cl4	1.7607	2.3399	2.5532		3.2442
I5	2.1356	2.6666	2.8819	3.2442

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
H2	C1	F3	109.527		H2	C1	Cl4	108.477
H2	C1	I5	107.405		F3	C1	Cl4	109.565
F3	C1	I5	109.420		Cl4	C1	I5	112.389