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	hartrees
Energy at 0K	-8255.304165
Energy at 298.15K
HF Energy	-8255.304165
Nuclear repulsion energy	751.867512

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	817	721	182.35	4.79	0.23	0.37
2	A₁	418	368	1.73	13.22	0.00	0.00
3	A₁	220	194	1.29	6.36	0.51	0.68
4	E	864	763	165.85	4.27	0.75	0.86
4	E	864	763	165.85	4.27	0.75	0.86
5	E	280	247	1.57	4.81	0.75	0.86
5	E	280	247	1.57	4.81	0.75	0.86
6	E	173	152	0.04	4.05	0.75	0.86
6	E	173	152	0.04	4.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.730
I2	0.000	0.000	1.428
Cl3	0.000	1.721	-1.398
Cl4	1.491	-0.861	-1.398
Cl5	-1.491	-0.861	-1.398

	C1	I2	Cl3	Cl4	Cl5
C1		2.1576	1.8464	1.8464	1.8464
I2	2.1576		3.3089	3.3089	3.3089
Cl3	1.8464	3.3089		2.9811	2.9811
Cl4	1.8464	3.3089	2.9811		2.9811
Cl5	1.8464	3.3089	2.9811	2.9811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.225	I2	C1	Cl4	111.225
I2	C1	Cl5	111.225	Cl3	C1	Cl4	107.662
Cl3	C1	Cl5	107.662	Cl4	C1	Cl5	107.662

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: PBE1PBE/STO-3G

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	0.010
2	I	0.181
3	Cl	-0.064
4	Cl	-0.064
5	Cl	-0.064

	x	y	z	Total
	0.000	0.000	1.482	1.482
CHELPG
AIM
ESP

<r²>	404.632
(<r²>)^1/2	20.115

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)