return to home page

I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CF3I (trifluoroiodomethane)

Other names
Iodotrifluoromethane; Perfluoromethyl iodide; Methane, trifluoroiodo-;
INChI
InChI=1S/CF3I/c2-1(3,4)5

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   30  
Energy 298.15K   0  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   30  
HOMO-LUMO Energies HOMO energies   30  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x30  
Internal Coordinates bond lengths bond angles x30x
Products of moments of inertia moments of inertia  30 
Rotational Constants rotational constants x30x
Point Group  31 
Vibrations Vibrational Frequencies vibrations x30x
Vibrational Intensities  30 
Zero-point energies x30x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   19  
Dipole dipole x27x
Quadrupole quadrupole  25 
Polarizability polarizability  19 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   0  
Conformations   1