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	hartrees
Energy at 0K	-8306.386636
Energy at 298.15K
HF Energy	-8306.386636
Nuclear repulsion energy	736.570423

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	638	627	226.81	4.76	0.15	0.26
2	A₁	345	339	0.26	24.66	0.01	0.02
3	A₁	194	191	0.13	11.92	0.47	0.64
4	E	611	601	200.74	3.54	0.75	0.86
4	E	611	601	200.73	3.54	0.75	0.86
5	E	256	252	0.31	10.04	0.75	0.86
5	E	256	252	0.31	10.04	0.75	0.86
6	E	159	156	0.02	7.20	0.75	0.86
6	E	159	156	0.02	7.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.744
I2	0.000	0.000	1.457
Cl3	0.000	1.758	-1.427
Cl4	1.522	-0.879	-1.427
Cl5	-1.522	-0.879	-1.427

	C1	I2	Cl3	Cl4	Cl5
C1		2.2012	1.8855	1.8855	1.8855
I2	2.2012		3.3771	3.3771	3.3771
Cl3	1.8855	3.3771		3.0444	3.0444
Cl4	1.8855	3.3771	3.0444		3.0444
Cl5	1.8855	3.3771	3.0444	3.0444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.219	I2	C1	Cl4	111.219
I2	C1	Cl5	111.219	Cl3	C1	Cl4	107.668
Cl3	C1	Cl5	107.668	Cl4	C1	Cl5	107.668

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B97D3/3-21G

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	-0.759
2	I	0.346
3	Cl	0.138
4	Cl	0.138
5	Cl	0.138

	x	y	z	Total
	0.000	0.000	1.596	1.596
CHELPG
AIM
ESP

<r²>	421.896
(<r²>)^1/2	20.540

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)