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

All data (experiment and calculated) in the CCCBDB for C3H4O2 (propenalol)

INChI
InChI=1/C3H4O2/c4-2-1-3-5/h1-4H/b2-1-

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   189  
Energy 298.15K   179  
Atomization Enthalpy 298.15K  162 
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  7 
Geometries Cartesians  174  
Internal Coordinates bond lengths bond angles  174 
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  184 
Point Group  184 
Vibrations Vibrational Frequencies vibrations  184 
Vibrational Intensities  182 
Zero-point energies  184 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   181  
Dipole dipole  113 
Quadrupole quadrupole  113 
Polarizability polarizability  114 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   4  
Conformations   1