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

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

INChI
InChI=1/C4H6/c1-4-2-3-4/h1-3H2

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   261  
Energy 298.15K   229  
Atomization Enthalpy 298.15K x222x
Atomization Enthalpy 0K x223x
Entropy (298.15K) entropy x191x
Entropy at any temperature   191  
Integrated Heat Capacity integrated heat capacity x191x
Heat Capacity (Cp) Heat capacity x191x
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   212  
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 x203x
Rotational Constants rotational constants x208x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities  203 
Zero-point energies x205x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x170x
Quadrupole quadrupole x164x
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1