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	hartrees
Energy at 0K	-347.745890
Energy at 298.15K	-347.745104
HF Energy	-347.278246
Nuclear repulsion energy	160.675006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	991	955	463.20
2	A₁	637	614	26.77
3	A₁	275	265	1.20
4	E	1030	992	269.70
4	E	1030	992	269.70
5	E	462	445	3.46
5	E	462	445	3.46
6	E	251	242	0.26
6	E	251	242	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.170
I2	0.000	0.000	0.999
F3	0.000	1.312	-1.702
F4	1.136	-0.656	-1.702
F5	-1.136	-0.656	-1.702

	C1	I2	F3	F4	F5
C1		2.1694	1.4158	1.4158	1.4158
I2	2.1694		3.0027	3.0027	3.0027
F3	1.4158	3.0027		2.2730	2.2730
F4	1.4158	3.0027	2.2730		2.2730
F5	1.4158	3.0027	2.2730	2.2730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	F3	112.045	I2	C1	F4	112.045
I2	C1	F5	112.045	F3	C1	F4	106.780
F3	C1	F5	106.780	F4	C1	F5	106.780

All results from a given calculation for CF₃I (trifluoroiodomethane)

using model chemistry: MP2/LANL2DZ

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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All results from a given calculation for CF3I (trifluoroiodomethane)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for CF₃I (trifluoroiodomethane)