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	hartrees
Energy at 0K	-8337.081300
Energy at 298.15K
HF Energy	-8336.825318
Nuclear repulsion energy	762.849852

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	679	679	163.60	22.94	0.55	0.71
2	A₁	409	409	0.21	15.36	0.00	0.01
3	A₁	204	204	0.30	11.85	0.38	0.55
4	E	753	753	156.25	2.02	0.75	0.86
4	E	753	753	156.25	2.02	0.75	0.86
5	E	294	294	0.36	5.99	0.75	0.86
5	E	294	294	0.36	5.99	0.75	0.86
6	E	176	176	0.01	4.38	0.75	0.86
6	E	176	176	0.01	4.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.789
I2	0.000	0.000	1.418
Cl3	0.000	1.680	-1.381
Cl4	1.455	-0.840	-1.381
Cl5	-1.455	-0.840	-1.381

	C1	I2	Cl3	Cl4	Cl5
C1		2.2073	1.7815	1.7815	1.7815
I2	2.2073		3.2652	3.2652	3.2652
Cl3	1.7815	3.2652		2.9101	2.9101
Cl4	1.7815	3.2652	2.9101		2.9101
Cl5	1.7815	3.2652	2.9101	2.9101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	Cl3	109.424	I2	C1	Cl4	109.424
I2	C1	Cl5	109.424	Cl3	C1	Cl4	109.519
Cl3	C1	Cl5	109.519	Cl4	C1	Cl5	109.519

All results from a given calculation for CCl₃I (trichloroiodomethane)

using model chemistry: B2PLYP/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	-0.451
2	I	0.185
3	Cl	0.089
4	Cl	0.089
5	Cl	0.089

	x	y	z	Total
	0.000	0.000	0.558	0.558
CHELPG
AIM
ESP

<r²>	396.490
(<r²>)^1/2	19.912

All results from a given calculation for CCl3I (trichloroiodomethane)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for CCl₃I (trichloroiodomethane)