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	hartrees
Energy at 0K	-8302.844319
Energy at 298.15K
HF Energy	-8302.844319
Nuclear repulsion energy	748.501623

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	712	680	170.91	6.22	0.38	0.55
2	A₁	378	361	0.06	21.39	0.01	0.02
3	A₁	209	199	0.96	10.12	0.48	0.65
4	E	691	660	164.00	5.46	0.75	0.86
4	E	691	660	163.99	5.46	0.75	0.86
5	E	273	261	0.00	8.56	0.75	0.86
5	E	273	261	0.00	8.56	0.75	0.86
6	E	168	160	0.01	6.50	0.75	0.86
6	E	168	160	0.01	6.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.734
I2	0.000	0.000	1.434
Cl3	0.000	1.729	-1.404
Cl4	1.497	-0.865	-1.404
Cl5	-1.497	-0.865	-1.404

	C1	I2	Cl3	Cl4	Cl5
C1		2.1680	1.8545	1.8545	1.8545
I2	2.1680		3.3236	3.3236	3.3236
Cl3	1.8545	3.3236		2.9948	2.9948
Cl4	1.8545	3.3236	2.9948		2.9948
Cl5	1.8545	3.3236	2.9948	2.9948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.193	I2	C1	Cl4	111.193
I2	C1	Cl5	111.193	Cl3	C1	Cl4	107.695
Cl3	C1	Cl5	107.695	Cl4	C1	Cl5	107.695

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: mPW1PW91/3-21G

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	-0.878
2	I	0.381
3	Cl	0.166
4	Cl	0.166
5	Cl	0.166

	x	y	z	Total
	0.000	0.000	1.557	1.557
CHELPG
AIM
ESP

<r²>	410.375
(<r²>)^1/2	20.258

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)