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	hartrees
Energy at 0K	-1711.835579
Energy at 298.15K
HF Energy	-1711.052071
Nuclear repulsion energy	499.679621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	791	791	110.29
2	A₁	438	438	0.02
3	A₁	225	225	0.37
4	E	850	850	104.91
4	E	850	850	104.91
5	E	303	303	0.04
5	E	303	303	0.04
6	E	184	184	0.06
6	E	184	184	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.757
I2	0.000	0.000	1.386
Cl3	0.000	1.658	-1.351
Cl4	1.436	-0.829	-1.351
Cl5	-1.436	-0.829	-1.351

	C1	I2	Cl3	Cl4	Cl5
C1		2.1427	1.7608	1.7608	1.7608
I2	2.1427		3.1996	3.1996	3.1996
Cl3	1.7608	3.1996		2.8710	2.8710
Cl4	1.7608	3.1996	2.8710		2.8710
Cl5	1.7608	3.1996	2.8710	2.8710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.718	I2	C1	Cl4	109.718
I2	C1	Cl5	109.718	Cl3	C1	Cl4	109.223
Cl3	C1	Cl5	109.223	Cl4	C1	Cl5	109.223

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: CISD/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: CISD/cc-pVTZ-PP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)