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

All data (experiment and calculated) in the CCCBDB for I2 (Iodine diatomic)

INChI
InChI=1/I2/c1-2

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 x    
Energy 0K   55  
Energy 298.15K   57  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x57x
Entropy at any temperature   57  
Integrated Heat Capacity integrated heat capacity x57x
Heat Capacity (Cp) Heat capacity x57x
Nuclear Repulsion Energy   57  
HOMO-LUMO Energies HOMO energies   57  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x57  
Internal Coordinates bond lengths bond angles x57x
Products of moments of inertia moments of inertia x55x
Rotational Constants rotational constants x57x
Point Group  58 
Vibrations Vibrational Frequencies vibrations x57x
Vibrational Intensities  54 
Zero-point energies x57x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   0  
Dipole dipole  0 
Quadrupole quadrupole  27 
Polarizability polarizability  27 
Other results Spin   0  
Number of basis functions   0  
Diagnostics   0  
Conformations   1