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	hartrees
Energy at 0K	-1714.919709
Energy at 298.15K
HF Energy	-1713.028665
Nuclear repulsion energy	497.001752

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.761
I2	0.000	0.000	1.391
Cl3	0.000	1.669	-1.356
Cl4	1.445	-0.834	-1.356
Cl5	-1.445	-0.834	-1.356

	C1	I2	Cl3	Cl4	Cl5
C1		2.1521	1.7713	1.7713	1.7713
I2	2.1521		3.2135	3.2135	3.2135
Cl3	1.7713	3.2135		2.8901	2.8901
Cl4	1.7713	3.2135	2.8901		2.8901
Cl5	1.7713	3.2135	2.8901	2.8901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.602	I2	C1	Cl4	109.602
I2	C1	Cl5	109.602	Cl3	C1	Cl4	109.340
Cl3	C1	Cl5	109.340	Cl4	C1	Cl5	109.340

All results from a given calculation for CCl₃I (trichloroiodomethane)

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

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: QCISD(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)