return to home page

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

All data (experiment and calculated) in the CCCBDB for C6H6 (Trimethylenecycopropane)


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   362  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   363  
HOMO-LUMO Energies HOMO energies   333  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  363  
Internal Coordinates bond lengths bond angles  363 
Products of moments of inertia moments of inertia  355 
Rotational Constants rotational constants  363 
Point Group  364 
Vibrations Vibrational Frequencies vibrations  354 
Vibrational Intensities  329 
Zero-point energies  354 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   220  
Dipole dipole  284 
Quadrupole quadrupole  245 
Polarizability polarizability  220 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1