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	hartrees
Energy at 0K	-7257.220777
Energy at 298.15K	-7257.220286
HF Energy	-7257.220777
Nuclear repulsion energy	461.688445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1067	1027	639.18
2	A₁	749	721	59.48
3	A₁	279	269	0.27
4	E	1213	1168	280.08
4	E	1213	1168	280.08
5	E	540	520	1.21
5	E	540	520	1.21
6	E	269	259	0.02
6	E	269	259	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.195
I2	0.000	0.000	0.978
F3	0.000	1.245	-1.654
F4	1.078	-0.623	-1.654
F5	-1.078	-0.623	-1.654

	C1	I2	F3	F4	F5
C1		2.1729	1.3273	1.3273	1.3273
I2	2.1729		2.9122	2.9122	2.9122
F3	1.3273	2.9122		2.1566	2.1566
F4	1.3273	2.9122	2.1566		2.1566
F5	1.3273	2.9122	2.1566	2.1566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
I2	C1	F3	110.263	I2	C1	F4	110.263
I2	C1	F5	110.263	F3	C1	F4	108.668
F3	C1	F5	108.668	F4	C1	F5	108.668

All results from a given calculation for CF₃I (trifluoroiodomethane)

using model chemistry: B3PW91/6-311G*

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	0.421
2	I	0.055
3	F	-0.159
4	F	-0.159
5	F	-0.159

	x	y	z	Total
	0.000	0.000	0.585	0.585
CHELPG
AIM
ESP

	x	y	z
x	4.343	0.000	0.000
y	0.000	4.342	0.001
z	0.000	0.001	7.532

<r²>	205.199
(<r²>)^1/2	14.325

All results from a given calculation for CF3I (trifluoroiodomethane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CF₃I (trifluoroiodomethane)