National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.1. (XV.A.)

Listing of experimental data for CF3I (trifluoroiodomethane)

Other names
Iodotrifluoromethane; Perfluoromethyl iodide; Methane, trifluoroiodo-;
State Conformation
1A1 C3V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -589.11   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 307.62   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 70.89   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A1 1080 webbook       CF3 s-str
2 A1 742 webbook       CF3 s-deform
3 A1 286 webbook       CI str
4 E 1187 webbook       CF3 d-str
5 E 537 webbook       CF3 d-deform
6 E 260 webbook       CI bend

vibrational zero-point energy: 3038.0 cm-1
Calculated vibrational frequencies for CF3I (trifluoroiodomethane).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  1.52325   1980Cox/Dux:339 B0

Calculated rotational constants for CF3I (trifluoroiodomethane).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of trifluoroiodomethane

Point Group C3v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCF 1.329 0.002 1 3 1987Kuchitsu(II/15)
rCI 2.144 0.003 1 2 1987Kuchitsu(II/15)
aFCF 108.42 0.23 3 1 4 1987Kuchitsu(II/15)
aFCI 110.5 0.23 2 1 3 1987Kuchitsu(II/15) by symmetry


Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -1.1752
I2 0.0000 0.0000 0.9686
F3 0.0000 1.2439 -1.6402
F4 1.0773 -0.6220 -1.6402
F5 -1.0773 -0.6220 -1.6402

Atom - Atom Distances bond lengths
Distances in Å

  C1 I2 F3 F4 F5
C1   2.14381.32801.32801.3280
I2 2.1438   2.89022.89022.8902
F3 1.32802.8902   2.15452.1545
F4 1.32802.89022.1545   2.1545
F5 1.32802.89022.15452.1545  

Calculated geometries for CF3I (trifluoroiodomethane).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
I2 C1 F3 110.500 I2 C1 F4 110.500
I2 C1 F5 110.500 F3 C1 F4 108.423
F3 C1 F5 108.423 F4 C1 F5 108.423

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-F 3
C-I 1


Atom 1 Atom 2
C1 I2
C1 F3
C1 F4
C1 F5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.280 0.070     webbook

Electron Affinity (eV)

Electron Affinity unc. reference
1.570 0.200 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.048 1980Cox/Dux:339  

Calculated electric dipole moments for CF3I (trifluoroiodomethane).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CF3I (trifluoroiodomethane).

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squib reference DOI
1980Cox/Dux:339 AP Cox, G Duxbury, JA Hardy, Y Kawashima "Microwave spectra of CF3Br and CF3I. Structures and Dipole Moments" J.C.S Faraday II, 1980, 76, 339-350 10.1039/f29807600339
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  
webbook NIST Chemistry Webbook (  

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