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	hartrees
Energy at 0K	-7256.323087
Energy at 298.15K	-7256.322469
HF Energy	-7256.323087
Nuclear repulsion energy	457.035252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1008	997	604.10
2	A₁	714	707	61.53
3	A₁	260	257	1.22
4	E	1152	1140	266.10
4	E	1152	1140	266.11
5	E	517	512	0.69
5	E	517	512	0.69
6	E	256	253	0.01
6	E	256	253	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.209
I2	0.000	0.000	0.988
F3	0.000	1.259	-1.670
F4	1.090	-0.630	-1.670
F5	-1.090	-0.630	-1.670

	C1	I2	F3	F4	F5
C1		2.1965	1.3407	1.3407	1.3407
I2	2.1965		2.9406	2.9406	2.9406
F3	1.3407	2.9406		2.1807	2.1807
F4	1.3407	2.9406	2.1807		2.1807
F5	1.3407	2.9406	2.1807	2.1807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	F3	110.109	I2	C1	F4	110.109
I2	C1	F5	110.109	F3	C1	F4	108.826
F3	C1	F5	108.826	F4	C1	F5	108.826

All results from a given calculation for CF₃I (trifluoroiodomethane)

using model chemistry: PBEPBE/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	0.350
2	I	0.042
3	F	-0.131
4	F	-0.131
5	F	-0.131

	x	y	z	Total
	0.000	0.000	0.374	0.374
CHELPG
AIM
ESP

	x	y	z
x	4.501	0.000	0.000
y	0.000	4.499	0.001
z	0.000	0.001	7.932

<r²>	208.738
(<r²>)^1/2	14.448

All results from a given calculation for CF3I (trifluoroiodomethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CF₃I (trifluoroiodomethane)