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	hartrees
Energy at 0K	-1715.829388
Energy at 298.15K
HF Energy	-1715.829388
Nuclear repulsion energy	492.698889

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	637	637	176.20	19.07	0.49	0.66
2	A₁	397	397	0.65	15.93	0.00	0.00
3	A₁	194	194	0.55	10.26	0.33	0.50
4	E	708	708	147.07	1.57	0.75	0.86
4	E	708	708	147.07	1.57	0.75	0.86
5	E	275	275	0.42	3.91	0.75	0.86
5	E	275	275	0.42	3.91	0.75	0.86
6	E	162	162	0.03	3.32	0.75	0.86
6	E	162	162	0.03	3.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.789
I2	0.000	0.000	1.411
Cl3	0.000	1.678	-1.373
Cl4	1.453	-0.839	-1.373
Cl5	-1.453	-0.839	-1.373

	C1	I2	Cl3	Cl4	Cl5
C1		2.1991	1.7767	1.7767	1.7767
I2	2.1991		3.2502	3.2502	3.2502
Cl3	1.7767	3.2502		2.9060	2.9060
Cl4	1.7767	3.2502	2.9060		2.9060
Cl5	1.7767	3.2502	2.9060	2.9060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.209	I2	C1	Cl4	109.209
I2	C1	Cl5	109.209	Cl3	C1	Cl4	109.732
Cl3	C1	Cl5	109.732	Cl4	C1	Cl5	109.732

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	0.046
2	I	0.017
3	Cl	-0.021
4	Cl	-0.021
5	Cl	-0.021

	x	y	z	Total
	0.000	0.000	0.223	0.223
CHELPG
AIM
ESP

	x	y	z
x	11.123	0.000	0.000
y	0.000	11.124	-0.000
z	0.000	-0.000	14.426

<r²>	335.933
(<r²>)^1/2	18.328

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)