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	hartrees
Energy at 0K	-8306.796011
Energy at 298.15K
HF Energy	-8306.796011
Nuclear repulsion energy	753.261994

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	626	626	196.25	8.92	0.56	0.71
2	A₁	378	378	0.32	19.27	0.01	0.03
3	A₁	197	197	0.08	11.26	0.36	0.53
4	E	620	620	172.81	1.89	0.75	0.86
4	E	620	620	172.77	1.88	0.75	0.86
5	E	274	274	0.92	6.35	0.75	0.86
5	E	274	274	0.91	6.35	0.75	0.86
6	E	165	165	0.04	4.44	0.75	0.86
6	E	165	165	0.04	4.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.790
I2	0.000	0.000	1.434
Cl3	0.000	1.705	-1.397
Cl4	1.477	-0.853	-1.397
Cl5	-1.477	-0.853	-1.397

	C1	I2	Cl3	Cl4	Cl5
C1		2.2235	1.8104	1.8104	1.8104
I2	2.2235		3.3048	3.3048	3.3048
Cl3	1.8104	3.3048		2.9540	2.9540
Cl4	1.8104	3.3048	2.9540		2.9540
Cl5	1.8104	3.3048	2.9540	2.9540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.598	I2	C1	Cl4	109.598
I2	C1	Cl5	109.598	Cl3	C1	Cl4	109.344
Cl3	C1	Cl5	109.344	Cl4	C1	Cl5	109.344

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B97D3/3-21G*

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	-0.502
2	I	0.192
3	Cl	0.103
4	Cl	0.103
5	Cl	0.103

	x	y	z	Total
	0.000	0.000	0.756	0.756
CHELPG
AIM
ESP

<r²>	404.359
(<r²>)^1/2	20.109

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)