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

All data (experiment and calculated) in the CCCBDB for IF (Iodine monofluoride)

INChI
InChI=1S/FI/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      
Energy 0K   166  
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  0 
Nuclear Repulsion Energy   166  
HOMO-LUMO Energies HOMO energies   166  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x166  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x166x
Rotational Constants rotational constants x166x
Point Group  167 
Vibrations Vibrational Frequencies vibrations x166x
Vibrational Intensities  137 
Zero-point energies x166x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   89  
Dipole dipole  117 
Quadrupole quadrupole  103 
Polarizability polarizability  89 
Other results Spin   0  
Number of basis functions   8  
Diagnostics   0  
Conformations   1