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	hartrees
Energy at 0K	-8254.739550
Energy at 298.15K
HF Energy	-8254.739550
Nuclear repulsion energy	743.619513

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	755	689	215.75	5.13	0.05	0.09
2	A₁	394	360	1.48	14.60	0.00	0.01
3	A₁	209	191	0.55	7.10	0.52	0.68
4	E	793	724	185.18	2.84	0.75	0.86
4	E	793	724	185.19	2.84	0.75	0.86
5	E	267	244	0.79	5.62	0.75	0.86
5	E	267	244	0.79	5.62	0.75	0.86
6	E	164	150	0.02	4.46	0.75	0.86
6	E	164	150	0.02	4.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.735
I2	0.000	0.000	1.442
Cl3	0.000	1.742	-1.413
Cl4	1.509	-0.871	-1.413
Cl5	-1.509	-0.871	-1.413

	C1	I2	Cl3	Cl4	Cl5
C1		2.1772	1.8694	1.8694	1.8694
I2	2.1772		3.3446	3.3446	3.3446
Cl3	1.8694	3.3446		3.0176	3.0176
Cl4	1.8694	3.3446	3.0176		3.0176
Cl5	1.8694	3.3446	3.0176	3.0176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.257	I2	C1	Cl4	111.257
I2	C1	Cl5	111.257	Cl3	C1	Cl4	107.628
Cl3	C1	Cl5	107.628	Cl4	C1	Cl5	107.628

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: PBEPBE/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	0.006
2	I	0.176
3	Cl	-0.061
4	Cl	-0.061
5	Cl	-0.061

	x	y	z	Total
	0.000	0.000	1.501	1.501
CHELPG
AIM
ESP

<r²>	412.454
(<r²>)^1/2	20.309

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)