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	hartrees
Energy at 0K	-1716.304481
Energy at 298.15K
HF Energy	-1716.304481
Nuclear repulsion energy	497.963409

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	716	716	134.51	33.25	0.51	0.68
2	A₁	420	420	0.26	16.23	0.00	0.00
3	A₁	212	212	0.04	8.85	0.36	0.53
4	E	786	786	118.76	3.51	0.75	0.86
4	E	786	786	118.35	3.54	0.75	0.86
5	E	289	289	0.09	3.33	0.75	0.86
5	E	289	289	0.09	3.32	0.75	0.86
6	E	174	174	0.04	2.92	0.75	0.86
6	E	174	174	0.04	2.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.767
I2	0.000	0.000	1.392
Cl3	0.000	1.662	-1.357
Cl4	1.440	-0.831	-1.357
Cl5	-1.440	-0.831	-1.357

	C1	I2	Cl3	Cl4	Cl5
C1		2.1589	1.7638	1.7638	1.7638
I2	2.1589		3.2122	3.2122	3.2122
Cl3	1.7638	3.2122		2.8792	2.8792
Cl4	1.7638	3.2122	2.8792		2.8792
Cl5	1.7638	3.2122	2.8792	2.8792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.533	I2	C1	Cl4	109.533
I2	C1	Cl5	109.533	Cl3	C1	Cl4	109.410
Cl3	C1	Cl5	109.410	Cl4	C1	Cl5	109.410

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: M06-2X/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	-0.027
2	I	0.025
3	Cl	0.001
4	Cl	0.001
5	Cl	0.001

	x	y	z	Total
	0.000	0.000	0.533	0.533
CHELPG
AIM
ESP

	x	y	z
x	10.575	0.000	0.000
y	0.000	10.568	-0.002
z	0.000	-0.002	13.610

<r²>	329.635
(<r²>)^1/2	18.156

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: M06-2X/Def2TZVPP

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)