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	hartrees
Energy at 0K	-8301.064047
Energy at 298.15K
HF Energy	-8300.968193
Nuclear repulsion energy	740.047086

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	692	692	143.88	7.04	0.36	0.53
2	A₁	357	357	0.09	22.63	0.01	0.02
3	A₁	202	202	1.05	10.11	0.48	0.65
4	E	665	665	142.29	7.64	0.75	0.86
4	E	665	665	142.29	7.64	0.75	0.86
5	E	263	263	0.00	8.91	0.75	0.86
5	E	263	263	0.00	8.91	0.75	0.86
6	E	163	163	0.02	6.55	0.75	0.86
6	E	163	163	0.02	6.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.736
I2	0.000	0.000	1.450
Cl3	0.000	1.750	-1.420
Cl4	1.515	-0.875	-1.420
Cl5	-1.515	-0.875	-1.420

	C1	I2	Cl3	Cl4	Cl5
C1		2.1862	1.8788	1.8788	1.8788
I2	2.1862		3.3615	3.3615	3.3615
Cl3	1.8788	3.3615		3.0310	3.0310
Cl4	1.8788	3.3615	3.0310		3.0310
Cl5	1.8788	3.3615	3.0310	3.0310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.345	I2	C1	Cl4	111.345
I2	C1	Cl5	111.345	Cl3	C1	Cl4	107.534
Cl3	C1	Cl5	107.534	Cl4	C1	Cl5	107.534

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B2PLYP/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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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	-0.756
2	I	0.366
3	Cl	0.130
4	Cl	0.130
5	Cl	0.130

	x	y	z	Total
	0.000	0.000	1.701	1.701
CHELPG
AIM
ESP

<r²>	419.160
(<r²>)^1/2	20.473

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)