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

All data (experiment and calculated) in the CCCBDB for C8H8 (cubane)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   210  
Energy 298.15K   189  
Atomization Enthalpy 298.15K x182x
Atomization Enthalpy 0K  182 
Entropy (298.15K) entropy  178 
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity  178 
Heat Capacity (Cp) Heat capacity  178 
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x186  
Internal Coordinates bond lengths bond angles x186x
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x203x
Point Group  206 
Vibrations Vibrational Frequencies vibrations x202x
Vibrational Intensities  200 
Zero-point energies x202x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   173  
Dipole dipole x171x
Quadrupole quadrupole  142 
Polarizability polarizability  94 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1