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	hartrees
Energy at 0K	-7257.248052
Energy at 298.15K	-7257.247524
HF Energy	-7257.248052
Nuclear repulsion energy	459.332480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1052	1016	633.76
2	A₁	739	714	57.66
3	A₁	272	262	0.34
4	E	1190	1150	275.03
4	E	1190	1150	275.04
5	E	534	516	1.09
5	E	534	516	1.09
6	E	265	256	0.02
6	E	265	256	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.202
I2	0.000	0.000	0.984
F3	0.000	1.249	-1.664
F4	1.082	-0.625	-1.664
F5	-1.082	-0.625	-1.664

	C1	I2	F3	F4	F5
C1		2.1863	1.3321	1.3321	1.3321
I2	2.1863		2.9284	2.9284	2.9284
F3	1.3321	2.9284		2.1640	2.1640
F4	1.3321	2.9284	2.1640		2.1640
F5	1.3321	2.9284	2.1640	2.1640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	F3	110.304	I2	C1	F4	110.304
I2	C1	F5	110.304	F3	C1	F4	108.626
F3	C1	F5	108.626	F4	C1	F5	108.626

All results from a given calculation for CF₃I (trifluoroiodomethane)

using model chemistry: B3LYP/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	0.429
2	I	0.056
3	F	-0.162
4	F	-0.162
5	F	-0.162

	x	y	z	Total
	0.000	0.000	0.661	0.661
CHELPG
AIM
ESP

	x	y	z
x	4.353	0.000	0.000
y	0.000	4.351	0.001
z	0.000	0.001	7.633

<r²>	207.303
(<r²>)^1/2	14.398

All results from a given calculation for CF3I (trifluoroiodomethane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CF₃I (trifluoroiodomethane)