return to home page

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

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

Other names
Cyclopropene;
INChI
InChI=1/C3H4/c1-2-3-1/h1-2H,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   262  
Energy 298.15K   250  
Atomization Enthalpy 298.15K x246x
Atomization Enthalpy 0K x247x
Entropy (298.15K) entropy x214x
Entropy at any temperature   214  
Integrated Heat Capacity integrated heat capacity  213 
Heat Capacity (Cp) Heat capacity x209x
Nuclear Repulsion Energy   226  
HOMO-LUMO Energies HOMO energies   207  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x188  
Internal Coordinates bond lengths bond angles x188x
Products of moments of inertia moments of inertia x199x
Rotational Constants rotational constants x203x
Point Group  203 
Vibrations Vibrational Frequencies vibrations x204x
Vibrational Intensities  198 
Zero-point energies x204x
Vibrational scaling factors x
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole x158x
Quadrupole quadrupole x153x
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   5  
Conformations   1