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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   272  
Energy 298.15K   242  
Atomization Enthalpy 298.15K x226x
Atomization Enthalpy 0K x226x
Entropy (298.15K) entropy x210x
Entropy at any temperature   210  
Integrated Heat Capacity integrated heat capacity x210x
Heat Capacity (Cp) Heat capacity x210x
Nuclear Repulsion Energy   239  
HOMO-LUMO Energies HOMO energies   232  
Barriers to Internal Rotation internal rotation x11x
Geometries Cartesians  209  
Internal Coordinates bond lengths bond angles x209x
Products of moments of inertia moments of inertia x222x
Rotational Constants rotational constants x227x
Point Group  228 
Vibrations Vibrational Frequencies vibrations x225x
Vibrational Intensities  222 
Zero-point energies x225x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole x172x
Quadrupole quadrupole  164 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1