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	hartrees
Energy at 0K	-8333.959607
Energy at 298.15K
HF Energy	-8333.154414
Nuclear repulsion energy	765.974149

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.784
I2	0.000	0.000	1.413
Cl3	0.000	1.673	-1.376
Cl4	1.449	-0.837	-1.376
Cl5	-1.449	-0.837	-1.376

	C1	I2	Cl3	Cl4	Cl5
C1		2.1965	1.7750	1.7750	1.7750
I2	2.1965		3.2520	3.2520	3.2520
Cl3	1.7750	3.2520		2.8984	2.8984
Cl4	1.7750	3.2520	2.8984		2.8984
Cl5	1.7750	3.2520	2.8984	2.8984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.478	I2	C1	Cl4	109.478
I2	C1	Cl5	109.478	Cl3	C1	Cl4	109.464
Cl3	C1	Cl5	109.464	Cl4	C1	Cl5	109.464

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: CCSD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)