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	hartrees
Energy at 0K	-8257.105017
Energy at 298.15K
HF Energy	-8257.105017
Nuclear repulsion energy	752.130702

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	809	714	180.70	4.87	0.20	0.33
2	A₁	412	364	1.75	13.25	0.00	0.00
3	A₁	216	191	1.32	6.31	0.51	0.68
4	E	856	756	164.66	4.35	0.75	0.86
4	E	856	756	164.67	4.35	0.75	0.86
5	E	276	244	1.55	4.87	0.75	0.86
5	E	276	244	1.55	4.87	0.75	0.86
6	E	170	150	0.04	4.08	0.75	0.86
6	E	170	150	0.04	4.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.728
I2	0.000	0.000	1.427
Cl3	0.000	1.721	-1.397
Cl4	1.491	-0.861	-1.397
Cl5	-1.491	-0.861	-1.397

	C1	I2	Cl3	Cl4	Cl5
C1		2.1547	1.8469	1.8469	1.8469
I2	2.1547		3.3075	3.3075	3.3075
Cl3	1.8469	3.3075		2.9812	2.9812
Cl4	1.8469	3.3075	2.9812		2.9812
Cl5	1.8469	3.3075	2.9812	2.9812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.260	I2	C1	Cl4	111.260
I2	C1	Cl5	111.260	Cl3	C1	Cl4	107.625
Cl3	C1	Cl5	107.625	Cl4	C1	Cl5	107.625

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B1B95/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	0.010
2	I	0.185
3	Cl	-0.065
4	Cl	-0.065
5	Cl	-0.065

	x	y	z	Total
	0.000	0.000	1.515	1.515
CHELPG
AIM
ESP

<r²>	404.380
(<r²>)^1/2	20.109

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)