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	hartrees
Energy at 0K	-8342.236664
Energy at 298.15K
HF Energy	-8342.236664
Nuclear repulsion energy	755.533263

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	606	606	218.44	19.66	0.51	0.68
2	A₁	390	390	0.09	17.21	0.01	0.02
3	A₁	187	187	2.40	15.61	0.34	0.51
4	E	673	673	202.58	1.12	0.75	0.86
4	E	673	673	202.55	1.12	0.75	0.86
5	E	283	283	1.43	6.87	0.75	0.86
5	E	283	283	1.42	6.87	0.75	0.86
6	E	169	169	0.01	5.05	0.75	0.86
6	E	169	169	0.01	5.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.809
I2	0.000	0.000	1.436
Cl3	0.000	1.691	-1.397
Cl4	1.465	-0.846	-1.397
Cl5	-1.465	-0.846	-1.397

	C1	I2	Cl3	Cl4	Cl5
C1		2.2453	1.7905	1.7905	1.7905
I2	2.2453		3.2993	3.2993	3.2993
Cl3	1.7905	3.2993		2.9294	2.9294
Cl4	1.7905	3.2993	2.9294		2.9294
Cl5	1.7905	3.2993	2.9294	2.9294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.156	I2	C1	Cl4	109.156
I2	C1	Cl5	109.156	Cl3	C1	Cl4	109.785
Cl3	C1	Cl5	109.785	Cl4	C1	Cl5	109.785

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B97D3/6-311G*

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	-0.452
2	I	0.163
3	Cl	0.096
4	Cl	0.096
5	Cl	0.096

	x	y	z	Total
	0.000	0.000	0.334	0.334
CHELPG
AIM
ESP

<r²>	402.864
(<r²>)^1/2	20.071

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)