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	hartrees
Energy at 0K	-1714.274981
Energy at 298.15K
HF Energy	-1713.028731
Nuclear repulsion energy	497.726569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	745	745	107.51
2	A₁	420	420	0.08
3	A₁	215	215	0.19
4	E	807	807	99.19
4	E	807	807	99.24
5	E	292	292	0.06
5	E	291	291	0.06
6	E	177	177	0.05
6	E	177	177	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.760
I2	0.000	0.000	1.389
Cl3	0.000	1.666	-1.354
Cl4	1.442	-0.833	-1.354
Cl5	-1.442	-0.833	-1.354

	C1	I2	Cl3	Cl4	Cl5
C1		2.1498	1.7683	1.7683	1.7683
I2	2.1498		3.2099	3.2099	3.2099
Cl3	1.7683	3.2099		2.8848	2.8848
Cl4	1.7683	3.2099	2.8848		2.8848
Cl5	1.7683	3.2099	2.8848	2.8848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.631	I2	C1	Cl4	109.631
I2	C1	Cl5	109.631	Cl3	C1	Cl4	109.311
Cl3	C1	Cl5	109.311	Cl4	C1	Cl5	109.311

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: CCSD/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: CCSD/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)