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

All data (experiment and calculated) in the CCCBDB for C4H6 (Cyclobutene)

Other names
Cyclobutene;
INChI
InChI=1/C4H6/c1-2-4-3-1/h1-2H,3-4H2

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   262  
Energy 298.15K   230  
Atomization Enthalpy 298.15K x223x
Atomization Enthalpy 0K x224x
Entropy (298.15K) entropy x192x
Entropy at any temperature   192  
Integrated Heat Capacity integrated heat capacity x192x
Heat Capacity (Cp) Heat capacity x192x
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   212  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x187  
Internal Coordinates bond lengths bond angles x187x
Products of moments of inertia moments of inertia x204x
Rotational Constants rotational constants x209x
Point Group  209 
Vibrations Vibrational Frequencies vibrations x206x
Vibrational Intensities  203 
Zero-point energies x206x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x170x
Quadrupole quadrupole x163x
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1