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	hartrees
Energy at 0K	-1716.012305
Energy at 298.15K
HF Energy	-1716.012305
Nuclear repulsion energy	497.799554

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	699	699	151.05	24.62	0.50	0.66
2	A₁	419	419	0.39	14.74	0.00	0.00
3	A₁	207	207	0.03	8.63	0.34	0.51
4	E	772	772	130.87	2.31	0.75	0.86
4	E	772	772	130.88	2.31	0.75	0.86
5	E	288	288	0.17	3.28	0.75	0.86
5	E	288	288	0.17	3.29	0.75	0.86
6	E	171	171	0.03	2.84	0.75	0.86
6	E	171	171	0.03	2.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.774
I2	0.000	0.000	1.395
Cl3	0.000	1.662	-1.358
Cl4	1.439	-0.831	-1.358
Cl5	-1.439	-0.831	-1.358

	C1	I2	Cl3	Cl4	Cl5
C1		2.1691	1.7611	1.7611	1.7611
I2	2.1691		3.2153	3.2153	3.2153
Cl3	1.7611	3.2153		2.8779	2.8779
Cl4	1.7611	3.2153	2.8779		2.8779
Cl5	1.7611	3.2153	2.8779	2.8779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.354	I2	C1	Cl4	109.354
I2	C1	Cl5	109.354	Cl3	C1	Cl4	109.588
Cl3	C1	Cl5	109.588	Cl4	C1	Cl5	109.588

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.037
2	I	0.032
3	Cl	-0.023
4	Cl	-0.023
5	Cl	-0.023

	x	y	z	Total
	0.000	0.000	0.344	0.344
CHELPG
AIM
ESP

	x	y	z
x	10.707	0.000	0.000
y	0.000	10.707	-0.000
z	0.000	-0.000	13.742

<r²>	329.830
(<r²>)^1/2	18.161

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)