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

All data (experiment and calculated) in the CCCBDB for C3H4 (cyclopropene)

Other names

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 x    
Energy 0K   284  
Energy 298.15K   251  
Atomization Enthalpy 298.15K x246x
Atomization Enthalpy 0K x247x
Entropy (298.15K) entropy x213x
Entropy at any temperature   213  
Integrated Heat Capacity integrated heat capacity  213 
Heat Capacity (Cp) Heat capacity x209x
Nuclear Repulsion Energy   248  
HOMO-LUMO Energies HOMO energies   229  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x208  
Internal Coordinates bond lengths bond angles x208x
Products of moments of inertia moments of inertia x219x
Rotational Constants rotational constants x224x
Point Group  225 
Vibrations Vibrational Frequencies vibrations x223x
Vibrational Intensities  217 
Zero-point energies x223x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole x174x
Quadrupole quadrupole x167x
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1