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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   199  
Energy 298.15K   181  
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   193  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  7 
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles  184 
Products of moments of inertia moments of inertia  186 
Rotational Constants rotational constants  194 
Point Group  194 
Vibrations Vibrational Frequencies vibrations  193 
Vibrational Intensities  191 
Zero-point energies  193 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   187  
Dipole dipole  118 
Quadrupole quadrupole  116 
Polarizability polarizability  120 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1