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	hartrees
Energy at 0K	-1716.367406
Energy at 298.15K
HF Energy	-1716.367406
Nuclear repulsion energy	486.481507

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	602	602	183.44	20.78	0.50	0.67
2	A₁	380	380	0.23	17.11	0.00	0.00
3	A₁	185	185	1.02	12.42	0.32	0.49
4	E	659	659	150.00	2.06	0.75	0.86
4	E	659	659	150.00	2.06	0.75	0.86
5	E	269	269	0.88	4.47	0.75	0.86
5	E	269	269	0.88	4.47	0.75	0.86
6	E	160	160	0.04	3.58	0.75	0.86
6	E	160	160	0.04	3.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.800
I2	0.000	0.000	1.432
Cl3	0.000	1.697	-1.394
Cl4	1.469	-0.848	-1.394
Cl5	-1.469	-0.848	-1.394

	C1	I2	Cl3	Cl4	Cl5
C1		2.2323	1.7974	1.7974	1.7974
I2	2.2323		3.2961	3.2961	3.2961
Cl3	1.7974	3.2961		2.9385	2.9385
Cl4	1.7974	3.2961	2.9385		2.9385
Cl5	1.7974	3.2961	2.9385	2.9385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.286	I2	C1	Cl4	109.286
I2	C1	Cl5	109.286	Cl3	C1	Cl4	109.655
Cl3	C1	Cl5	109.655	Cl4	C1	Cl5	109.655

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: BLYP/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	0.062
2	I	0.032
3	Cl	-0.031
4	Cl	-0.031
5	Cl	-0.031

	x	y	z	Total
	0.000	0.000	0.279	0.279
CHELPG
AIM
ESP

<r²>	344.048
(<r²>)^1/2	18.549

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)