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	hartrees
Energy at 0K	-8302.399881
Energy at 298.15K
HF Energy	-8302.399881
Nuclear repulsion energy	740.611745

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	680	656	177.46	6.36	0.36	0.53
2	A₁	360	347	0.09	23.13	0.01	0.02
3	A₁	200	193	0.65	10.89	0.48	0.65
4	E	657	634	167.27	5.84	0.75	0.86
4	E	657	634	167.27	5.84	0.75	0.86
5	E	263	254	0.02	9.07	0.75	0.86
5	E	263	254	0.02	9.07	0.75	0.86
6	E	163	157	0.02	6.68	0.75	0.86
6	E	163	157	0.02	6.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.740
I2	0.000	0.000	1.450
Cl3	0.000	1.747	-1.420
Cl4	1.513	-0.873	-1.420
Cl5	-1.513	-0.873	-1.420

	C1	I2	Cl3	Cl4	Cl5
C1		2.1901	1.8743	1.8743	1.8743
I2	2.1901		3.3599	3.3599	3.3599
Cl3	1.8743	3.3599		3.0251	3.0251
Cl4	1.8743	3.3599	3.0251		3.0251
Cl5	1.8743	3.3599	3.0251	3.0251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.278	I2	C1	Cl4	111.278
I2	C1	Cl5	111.278	Cl3	C1	Cl4	107.606
Cl3	C1	Cl5	107.606	Cl4	C1	Cl5	107.606

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B3LYP/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	-0.787
2	I	0.363
3	Cl	0.141
4	Cl	0.141
5	Cl	0.141

	x	y	z	Total
	0.000	0.000	1.644	1.644
CHELPG
AIM
ESP

<r²>	418.279
(<r²>)^1/2	20.452

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)