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	hartrees
Energy at 0K	-8256.001455
Energy at 298.15K
HF Energy	-8256.001455
Nuclear repulsion energy	744.868907

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	783	699	180.48	5.17	0.18	0.31
2	A₁	400	357	1.37	14.43	0.00	0.00
3	A₁	212	189	1.06	6.80	0.51	0.68
4	E	822	733	161.68	4.83	0.75	0.86
4	E	822	733	161.69	4.83	0.75	0.86
5	E	271	242	1.19	5.21	0.75	0.86
5	E	271	242	1.19	5.21	0.75	0.86
6	E	168	150	0.03	4.27	0.75	0.86
6	E	168	150	0.03	4.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.732
I2	0.000	0.000	1.440
Cl3	0.000	1.739	-1.411
Cl4	1.506	-0.870	-1.411
Cl5	-1.506	-0.870	-1.411

	C1	I2	Cl3	Cl4	Cl5
C1		2.1718	1.8669	1.8669	1.8669
I2	2.1718		3.3393	3.3393	3.3393
Cl3	1.8669	3.3393		3.0122	3.0122
Cl4	1.8669	3.3393	3.0122		3.0122
Cl5	1.8669	3.3393	3.0122	3.0122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.324	I2	C1	Cl4	111.324
I2	C1	Cl5	111.324	Cl3	C1	Cl4	107.557
Cl3	C1	Cl5	107.557	Cl4	C1	Cl5	107.557

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B3LYP/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	0.006
2	I	0.191
3	Cl	-0.066
4	Cl	-0.066
5	Cl	-0.066

	x	y	z	Total
	0.000	0.000	1.622	1.622
CHELPG
AIM
ESP

<r²>	411.378
(<r²>)^1/2	20.282

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)