return to home page

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   259  
Energy 298.15K   225  
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   235  
HOMO-LUMO Energies HOMO energies   163  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians x224  
Internal Coordinates bond lengths bond angles x223x
Products of moments of inertia moments of inertia x230x
Rotational Constants rotational constants x237x
Point Group  237 
Vibrations Vibrational Frequencies vibrations x235x
Vibrational Intensities  226 
Zero-point energies x235x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole x149x
Quadrupole quadrupole x146x
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1