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

All data (experiment and calculated) in the CCCBDB for CH2CHCHO (Acrolein)

Other names
2-Propenal; trans-Acrolein; Acrylaldehyde; Acrylic Aldehyde; Allyl aldehyde; Aqualin; Prop-2-En-1-al; Acroleine; Propenal; Propen-1-one; Akrolein;
INChI
InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2

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   237  
Energy 298.15K   224  
Atomization Enthalpy 298.15K x204x
Atomization Enthalpy 0K x204x
Entropy (298.15K) entropy x190x
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity x190x
Heat Capacity (Cp) Heat capacity x190x
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   140  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians x203  
Internal Coordinates bond lengths bond angles x203x
Products of moments of inertia moments of inertia x209x
Rotational Constants rotational constants x215x
Point Group  215 
Vibrations Vibrational Frequencies vibrations x215x
Vibrational Intensities  206 
Zero-point energies x215x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   133  
Dipole dipole  133 
Quadrupole quadrupole x132x
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1