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	hartrees
Energy at 0K	-8338.225377
Energy at 298.15K
HF Energy	-8338.225377
Nuclear repulsion energy	748.712827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	594	592	209.06	16.61	0.55	0.71
2	A₁	378	377	0.03	18.40	0.01	0.02
3	A₁	183	183	1.98	15.48	0.35	0.52
4	E	649	647	194.85	1.33	0.75	0.86
4	E	649	647	194.85	1.33	0.75	0.86
5	E	274	273	1.57	7.44	0.75	0.86
5	E	274	273	1.57	7.44	0.75	0.86
6	E	163	163	0.02	5.39	0.75	0.86
6	E	163	163	0.02	5.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.809
I2	0.000	0.000	1.448
Cl3	0.000	1.708	-1.410
Cl4	1.479	-0.854	-1.410
Cl5	-1.479	-0.854	-1.410

	C1	I2	Cl3	Cl4	Cl5
C1		2.2575	1.8104	1.8104	1.8104
I2	2.2575		3.3292	3.3292	3.3292
Cl3	1.8104	3.3292		2.9584	2.9584
Cl4	1.8104	3.3292	2.9584		2.9584
Cl5	1.8104	3.3292	2.9584	2.9584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.359	I2	C1	Cl4	109.359
I2	C1	Cl5	109.359	Cl3	C1	Cl4	109.583
Cl3	C1	Cl5	109.583	Cl4	C1	Cl5	109.583

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.454
2	I	0.175
3	Cl	0.093
4	Cl	0.093
5	Cl	0.093

	x	y	z	Total
	0.000	0.000	0.508	0.508
CHELPG
AIM
ESP

<r²>	410.031
(<r²>)^1/2	20.249

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)