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

All data (experiment and calculated) in the CCCBDB for C4H6O (cis-2-butenal)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   203  
Energy 298.15K   183  
Atomization Enthalpy 298.15K  164 
Atomization Enthalpy 0K  164 
Entropy (298.15K) entropy  169 
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity  169 
Heat Capacity (Cp) Heat capacity  169 
Nuclear Repulsion Energy   198  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  188  
Internal Coordinates bond lengths bond angles  188 
Products of moments of inertia moments of inertia  192 
Rotational Constants rotational constants  198 
Point Group  199 
Vibrations Vibrational Frequencies vibrations  197 
Vibrational Intensities  195 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   191  
Dipole dipole  122 
Quadrupole quadrupole  120 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   4  
Conformations   1