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	hartrees
Energy at 0K	-8255.713775
Energy at 298.15K
HF Energy	-8255.713775
Nuclear repulsion energy	736.260433

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	727	673	206.21	5.52	0.05	0.09
2	A₁	377	349	1.11	15.86	0.00	0.01
3	A₁	201	186	0.44	7.49	0.52	0.68
4	E	757	700	175.31	3.56	0.75	0.86
4	E	757	700	175.31	3.56	0.75	0.86
5	E	259	239	0.54	5.98	0.75	0.86
5	E	259	239	0.54	5.98	0.75	0.86
6	E	160	148	0.01	4.64	0.75	0.86
6	E	160	148	0.01	4.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.737
I2	0.000	0.000	1.456
Cl3	0.000	1.762	-1.426
Cl4	1.526	-0.881	-1.426
Cl5	-1.526	-0.881	-1.426

	C1	I2	Cl3	Cl4	Cl5
C1		2.1924	1.8915	1.8915	1.8915
I2	2.1924		3.3773	3.3773	3.3773
Cl3	1.8915	3.3773		3.0510	3.0510
Cl4	1.8915	3.3773	3.0510		3.0510
Cl5	1.8915	3.3773	3.0510	3.0510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.365	I2	C1	Cl4	111.365
I2	C1	Cl5	111.365	Cl3	C1	Cl4	107.513
Cl3	C1	Cl5	107.513	Cl4	C1	Cl5	107.513

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: BLYP/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	0.004
2	I	0.188
3	Cl	-0.064
4	Cl	-0.064
5	Cl	-0.064

	x	y	z	Total
	0.000	0.000	1.666	1.666
CHELPG
AIM
ESP

<r²>	419.837
(<r²>)^1/2	20.490

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)