return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3I (methyl iodide)

Other names
Methane, iodo-; Iodomethane; Halon 10001; UN 2644; Monoiodomethane;
INChI
InChI=1/CH3I/c1-2/h1H3

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   63  
Energy 298.15K   60  
Atomization Enthalpy 298.15K x52x
Atomization Enthalpy 0K  52 
Entropy (298.15K) entropy  60 
Entropy at any temperature   60  
Integrated Heat Capacity integrated heat capacity  60 
Heat Capacity (Cp) Heat capacity  60 
Nuclear Repulsion Energy   63  
HOMO-LUMO Energies HOMO energies   63  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x63  
Internal Coordinates bond lengths bond angles x63x
Products of moments of inertia moments of inertia x63x
Rotational Constants rotational constants x63x
Point Group  64 
Vibrations Vibrational Frequencies vibrations x62x
Vibrational Intensities  55 
Zero-point energies x62x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   33  
Dipole dipole x33x
Quadrupole quadrupole  33 
Polarizability polarizability  33 
Other results Spin   0  
Number of basis functions   0  
Diagnostics   0  
Conformations   1