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

All data (experiment and calculated) in the CCCBDB for CH3CH2CHO (Propanal)

Other names
1-Propanal; 1-Propanone; Aldehyde propionique; Methylacetaldehyde; NCI-C61029; n-Propanal; n-Propionaldehyde; n-Propylal; Propaldehyde; Propanal; Propanalaldehyde; Propanaldehyde; Propional; Propionaldehyde; Propionic aldehyde; Propylaldehyde; Propylic aldehyde; UN 1275;
INChI
InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3

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   252  
Energy 298.15K   241  
Atomization Enthalpy 298.15K x226x
Atomization Enthalpy 0K x226x
Entropy (298.15K) entropy x211x
Entropy at any temperature   211  
Integrated Heat Capacity integrated heat capacity x210x
Heat Capacity (Cp) Heat capacity x210x
Nuclear Repulsion Energy   219  
HOMO-LUMO Energies HOMO energies   211  
Barriers to Internal Rotation internal rotation x11x
Geometries Cartesians  190  
Internal Coordinates bond lengths bond angles x190x
Products of moments of inertia moments of inertia x203x
Rotational Constants rotational constants x207x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x207x
Vibrational Intensities  204 
Zero-point energies x207x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x157x
Quadrupole quadrupole  151 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1