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	hartrees
Energy at 0K	-8338.278431
Energy at 298.15K
HF Energy	-8338.278431
Nuclear repulsion energy	759.224646

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	654	632	180.15	23.46	0.54	0.70
2	A₁	401	388	0.09	16.50	0.00	0.01
3	A₁	198	191	0.58	13.30	0.37	0.54
4	E	718	693	172.34	1.95	0.75	0.86
4	E	718	693	172.33	1.95	0.75	0.86
5	E	288	278	0.67	6.36	0.75	0.86
5	E	288	278	0.67	6.36	0.75	0.86
6	E	172	166	0.01	4.63	0.75	0.86
6	E	172	166	0.01	4.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.793
I2	0.000	0.000	1.426
Cl3	0.000	1.687	-1.389
Cl4	1.461	-0.844	-1.389
Cl5	-1.461	-0.844	-1.389

	C1	I2	Cl3	Cl4	Cl5
C1		2.2193	1.7890	1.7890	1.7890
I2	2.2193		3.2816	3.2816	3.2816
Cl3	1.7890	3.2816		2.9220	2.9220
Cl4	1.7890	3.2816	2.9220		2.9220
Cl5	1.7890	3.2816	2.9220	2.9220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.443	I2	C1	Cl4	109.443
I2	C1	Cl5	109.443	Cl3	C1	Cl4	109.499
Cl3	C1	Cl5	109.499	Cl4	C1	Cl5	109.499

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B3LYP/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	-0.465
2	I	0.189
3	Cl	0.092
4	Cl	0.092
5	Cl	0.092

	x	y	z	Total
	0.000	0.000	0.586	0.586
CHELPG
AIM
ESP

<r²>	399.802
(<r²>)^1/2	19.995

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)