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	hartrees
Energy at 0K	-1712.039307
Energy at 298.15K
HF Energy	-1711.052132
Nuclear repulsion energy	496.382450

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.763
I2	0.000	0.000	1.395
Cl3	0.000	1.669	-1.360
Cl4	1.445	-0.834	-1.360
Cl5	-1.445	-0.834	-1.360

	C1	I2	Cl3	Cl4	Cl5
C1		2.1578	1.7722	1.7722	1.7722
I2	2.1578		3.2207	3.2207	3.2207
Cl3	1.7722	3.2207		2.8902	2.8902
Cl4	1.7722	3.2207	2.8902		2.8902
Cl5	1.7722	3.2207	2.8902	2.8902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.685	I2	C1	Cl4	109.685
I2	C1	Cl5	109.685	Cl3	C1	Cl4	109.257
Cl3	C1	Cl5	109.257	Cl4	C1	Cl5	109.257

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: CCSD/cc-pVTZ-PP

States and conformations

	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 CCl3I (trichloroiodomethane)

using model chemistry: CCSD/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)