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	hartrees
Energy at 0K	-347.768537
Energy at 298.15K	-347.767752
HF Energy	-347.297524
Nuclear repulsion energy	160.606109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	991	957	472.33
2	A₁	638	616	26.98
3	A₁	276	266	1.23
4	E	1030	994	270.46
4	E	1030	994	270.46
5	E	461	445	3.48
5	E	461	445	3.48
6	E	250	242	0.25
6	E	250	242	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.175
I2	0.000	0.000	1.001
F3	0.000	1.312	-1.705
F4	1.137	-0.656	-1.705
F5	-1.137	-0.656	-1.705

	C1	I2	F3	F4	F5
C1		2.1760	1.4154	1.4154	1.4154
I2	2.1760		3.0075	3.0075	3.0075
F3	1.4154	3.0075		2.2732	2.2732
F4	1.4154	3.0075	2.2732		2.2732
F5	1.4154	3.0075	2.2732	2.2732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	F3	111.991	I2	C1	F4	111.991
I2	C1	F5	111.991	F3	C1	F4	106.838
F3	C1	F5	106.838	F4	C1	F5	106.838

All results from a given calculation for CF₃I (trifluoroiodomethane)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for CF₃I (trifluoroiodomethane)