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

All data (experiment and calculated) in the CCCBDB for C5H8 (Ethenylcyclopropane)

Other names
Cyclopropane,ethenyl-; Cyclopropylethylene; Ethenylcyclopropane; Vinylcyclopropane;
INChI
InChI=1/C5H8/c1-2-5-3-4-5/h2,5H,1,3-4H2

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      
Energy 0K   202  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K  171 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   101  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x171  
Internal Coordinates bond lengths bond angles x171x
Products of moments of inertia moments of inertia x186x
Rotational Constants rotational constants x191x
Point Group  191 
Vibrations Vibrational Frequencies vibrations  191 
Vibrational Intensities  190 
Zero-point energies  191 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x165x
Quadrupole quadrupole  160 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   2 x