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

All data (experiment and calculated) in the CCCBDB for C4H6 (1-Methylcyclopropene)

Other names
1-Methylcyclopropene; Cyclopropene, 1-methyl-; 1-methylcycloprop-1-ene;
INChI
InChI=1/C4H6/c1-4-2-3-4/h2H,3H2,1H3

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   250  
Energy 298.15K   223  
Atomization Enthalpy 298.15K x215x
Atomization Enthalpy 0K x216x
Entropy (298.15K) entropy x184x
Entropy at any temperature   184  
Integrated Heat Capacity integrated heat capacity x184x
Heat Capacity (Cp) Heat capacity x184x
Nuclear Repulsion Energy   211  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia x197x
Rotational Constants rotational constants x202x
Point Group  202 
Vibrations Vibrational Frequencies vibrations x199x
Vibrational Intensities  198 
Zero-point energies  199 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x167x
Quadrupole quadrupole  161 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1