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	hartrees
Energy at 0K	-8301.862564
Energy at 298.15K
HF Energy	-8301.862564
Nuclear repulsion energy	764.972128

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	708	679	147.66	13.79	0.56	0.72
2	A₁	410	394	0.01	16.65	0.01	0.02
3	A₁	213	205	0.16	8.57	0.38	0.55
4	E	717	688	136.59	2.73	0.75	0.86
4	E	717	688	136.59	2.74	0.75	0.86
5	E	289	277	0.07	5.20	0.75	0.86
5	E	289	277	0.07	5.20	0.75	0.86
6	E	173	166	0.03	3.77	0.75	0.86
6	E	173	166	0.03	3.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.775
I2	0.000	0.000	1.409
Cl3	0.000	1.683	-1.374
Cl4	1.457	-0.841	-1.374
Cl5	-1.457	-0.841	-1.374

	C1	I2	Cl3	Cl4	Cl5
C1		2.1839	1.7861	1.7861	1.7861
I2	2.1839		3.2521	3.2521	3.2521
Cl3	1.7861	3.2521		2.9143	2.9143
Cl4	1.7861	3.2521	2.9143		2.9143
Cl5	1.7861	3.2521	2.9143	2.9143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.598	I2	C1	Cl4	109.598
I2	C1	Cl5	109.598	Cl3	C1	Cl4	109.345
Cl3	C1	Cl5	109.345	Cl4	C1	Cl5	109.345

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: PBE1PBE/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	-0.575
2	I	0.214
3	Cl	0.120
4	Cl	0.120
5	Cl	0.120

	x	y	z	Total
	0.000	0.000	0.820	0.820
CHELPG
AIM
ESP

<r²>	393.683
(<r²>)^1/2	19.841

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)