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	hartrees
Energy at 0K	-8255.260360
Energy at 298.15K
HF Energy	-8255.260360
Nuclear repulsion energy	751.209758

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	812	717	183.43	4.80	0.22	0.36
2	A₁	416	367	1.73	13.34	0.00	0.00
3	A₁	219	193	1.23	6.43	0.51	0.67
4	E	860	760	166.52	4.25	0.75	0.86
4	E	860	760	166.52	4.25	0.75	0.86
5	E	280	247	1.51	4.86	0.75	0.86
5	E	280	247	1.51	4.86	0.75	0.86
6	E	173	152	0.04	4.07	0.75	0.86
6	E	173	152	0.04	4.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.731
I2	0.000	0.000	1.429
Cl3	0.000	1.723	-1.399
Cl4	1.492	-0.861	-1.399
Cl5	-1.492	-0.861	-1.399

	C1	I2	Cl3	Cl4	Cl5
C1		2.1600	1.8478	1.8478	1.8478
I2	2.1600		3.3119	3.3119	3.3119
Cl3	1.8478	3.3119		2.9835	2.9835
Cl4	1.8478	3.3119	2.9835		2.9835
Cl5	1.8478	3.3119	2.9835	2.9835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.217	I2	C1	Cl4	111.217
I2	C1	Cl5	111.217	Cl3	C1	Cl4	107.671
Cl3	C1	Cl5	107.671	Cl4	C1	Cl5	107.671

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: HSEh1PBE/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	0.012
2	I	0.180
3	Cl	-0.064
4	Cl	-0.064
5	Cl	-0.064

	x	y	z	Total
	0.000	0.000	1.480	1.480
CHELPG
AIM
ESP

<r²>	405.258
(<r²>)^1/2	20.131

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)