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

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

INChI
InChI=1/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   193  
Energy 298.15K   181  
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   188  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  178 
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  188 
Point Group  189 
Vibrations Vibrational Frequencies vibrations  188 
Vibrational Intensities  186 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   186  
Dipole dipole  118 
Quadrupole quadrupole  118 
Polarizability polarizability  119 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   4  
Conformations   1