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	hartrees
Energy at 0K	-8251.799055
Energy at 298.15K
HF Energy	-8251.799055
Nuclear repulsion energy	757.507526

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	933	762	129.25	16.27	0.72	0.84
2	A₁	453	370	1.31	16.77	0.00	0.00
3	A₁	238	194	3.21	6.70	0.47	0.64
4	E	993	811	146.59	13.95	0.75	0.86
4	E	993	811	146.59	13.95	0.75	0.86
5	E	304	248	2.98	4.25	0.75	0.86
5	E	304	248	2.98	4.25	0.75	0.86
6	E	190	155	0.09	3.79	0.75	0.86
6	E	190	155	0.09	3.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.728
I2	0.000	0.000	1.419
Cl3	0.000	1.705	-1.389
Cl4	1.477	-0.853	-1.389
Cl5	-1.477	-0.853	-1.389

	C1	I2	Cl3	Cl4	Cl5
C1		2.1472	1.8293	1.8293	1.8293
I2	2.1472		3.2860	3.2860	3.2860
Cl3	1.8293	3.2860		2.9539	2.9539
Cl4	1.8293	3.2860	2.9539		2.9539
Cl5	1.8293	3.2860	2.9539	2.9539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.204	I2	C1	Cl4	111.204
I2	C1	Cl5	111.204	Cl3	C1	Cl4	107.684
Cl3	C1	Cl5	107.684	Cl4	C1	Cl5	107.684

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: HF/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	0.035
2	I	0.206
3	Cl	-0.080
4	Cl	-0.080
5	Cl	-0.080

	x	y	z	Total
	0.000	0.000	1.690	1.690
CHELPG
AIM
ESP

<r²>	399.827
(<r²>)^1/2	19.996

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)