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	hartrees
Energy at 0K	-8302.883820
Energy at 298.15K
HF Energy	-8302.883820
Nuclear repulsion energy	763.638370

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	734	696	118.24	15.84	0.59	0.74
2	A₁	411	389	0.02	16.35	0.01	0.01
3	A₁	215	204	0.48	7.86	0.39	0.56
4	E	735	697	116.90	3.72	0.75	0.86
4	E	735	697	116.78	3.73	0.75	0.86
5	E	290	274	0.03	4.91	0.75	0.86
5	E	290	274	0.03	4.91	0.75	0.86
6	E	175	166	0.04	3.51	0.75	0.86
6	E	175	166	0.04	3.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.769
I2	0.000	0.000	1.411
Cl3	0.000	1.686	-1.376
Cl4	1.461	-0.843	-1.376
Cl5	-1.461	-0.843	-1.376

	C1	I2	Cl3	Cl4	Cl5
C1		2.1799	1.7925	1.7925	1.7925
I2	2.1799		3.2579	3.2579	3.2579
Cl3	1.7925	3.2579		2.9210	2.9210
Cl4	1.7925	3.2579	2.9210		2.9210
Cl5	1.7925	3.2579	2.9210	2.9210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.812	I2	C1	Cl4	109.812
I2	C1	Cl5	109.812	Cl3	C1	Cl4	109.128
Cl3	C1	Cl5	109.128	Cl4	C1	Cl5	109.128

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: wB97X-D/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	-0.539
2	I	0.223
3	Cl	0.105
4	Cl	0.105
5	Cl	0.105

	x	y	z	Total
	0.000	0.000	1.019	1.019
CHELPG
AIM
ESP

	x	y	z
x	8.854	0.000	0.000
y	0.000	8.853	0.001
z	0.000	0.001	11.186

<r²>	394.994
(<r²>)^1/2	19.874

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)