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	hartrees
Energy at 0K	-8254.974317
Energy at 298.15K
HF Energy	-8254.933965
Nuclear repulsion energy	746.856271

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	812	812	151.78	5.62	0.28	0.44
2	A₁	409	409	1.47	13.81	0.00	0.00
3	A₁	217	217	1.60	6.35	0.51	0.68
4	E	857	857	139.83	6.32	0.75	0.86
4	E	857	857	139.83	6.32	0.75	0.86
5	E	277	277	1.66	4.93	0.75	0.86
5	E	277	277	1.66	4.93	0.75	0.86
6	E	172	172	0.04	4.16	0.75	0.86
6	E	172	172	0.04	4.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.732
I2	0.000	0.000	1.437
Cl3	0.000	1.734	-1.407
Cl4	1.501	-0.867	-1.407
Cl5	-1.501	-0.867	-1.407

	C1	I2	Cl3	Cl4	Cl5
C1		2.1683	1.8607	1.8607	1.8607
I2	2.1683		3.3307	3.3307	3.3307
Cl3	1.8607	3.3307		3.0030	3.0030
Cl4	1.8607	3.3307	3.0030		3.0030
Cl5	1.8607	3.3307	3.0030	3.0030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	111.289	I2	C1	Cl4	111.289
I2	C1	Cl5	111.289	Cl3	C1	Cl4	107.594
Cl3	C1	Cl5	107.594	Cl4	C1	Cl5	107.594

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B2PLYP/STO-3G

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	0.019
2	I	0.187
3	Cl	-0.069
4	Cl	-0.069
5	Cl	-0.069

	x	y	z	Total
	0.000	0.000	1.597	1.597
CHELPG
AIM
ESP

<r²>	409.505
(<r²>)^1/2	20.236

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)