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	hartrees
Energy at 0K	-8337.029260
Energy at 298.15K
HF Energy	-8337.029260
Nuclear repulsion energy	758.750290

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	625	619	206.47	15.65	0.53	0.70
2	A₁	397	392	0.33	16.59	0.01	0.01
3	A₁	192	190	1.50	13.49	0.36	0.53
4	E	696	688	193.79	0.78	0.75	0.86
4	E	696	688	193.81	0.77	0.75	0.86
5	E	283	280	0.88	6.75	0.75	0.86
5	E	283	280	0.88	6.75	0.75	0.86
6	E	167	165	0.01	5.09	0.75	0.86
6	E	167	165	0.01	5.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.800
I2	0.000	0.000	1.427
Cl3	0.000	1.688	-1.389
Cl4	1.462	-0.844	-1.389
Cl5	-1.462	-0.844	-1.389

	C1	I2	Cl3	Cl4	Cl5
C1		2.2264	1.7881	1.7881	1.7881
I2	2.2264		3.2828	3.2828	3.2828
Cl3	1.7881	3.2828		2.9243	2.9243
Cl4	1.7881	3.2828	2.9243		2.9243
Cl5	1.7881	3.2828	2.9243	2.9243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.231	I2	C1	Cl4	109.231
I2	C1	Cl5	109.231	Cl3	C1	Cl4	109.711
Cl3	C1	Cl5	109.711	Cl4	C1	Cl5	109.711

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: PBEPBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.526
2	I	0.184
3	Cl	0.114
4	Cl	0.114
5	Cl	0.114

	x	y	z	Total
	0.000	0.000	0.403	0.403
CHELPG
AIM
ESP

<r²>	399.958
(<r²>)^1/2	19.999

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)