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

All data (experiment and calculated) in the CCCBDB for CHOCHCHCH3 (2-Butenal)

Other names
β-Methyl acrolein; 2-Butenal; Crotonal; Crotonaldehyde; Crotonaldehyde, inhibited; Crotonic aldehyde; Crotylaldehyde; Krotonaldehyd; Propylene aldehyde; Rcra waste number U053; UN 1143; beta-Methyl acrolein; (E)-but-2-enal;
INChI
InChI=1/C4H6O/c1-2-3-4-5/h2-4H,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      
Energy 0K   219  
Energy 298.15K   188  
Atomization Enthalpy 298.15K x181x
Atomization Enthalpy 0K  186 
Entropy (298.15K) entropy  171 
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity  171 
Heat Capacity (Cp) Heat capacity x171x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   193  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x172  
Internal Coordinates bond lengths bond angles x172x
Products of moments of inertia moments of inertia  190 
Rotational Constants rotational constants  195 
Point Group  195 
Vibrations Vibrational Frequencies vibrations x195x
Vibrational Intensities  194 
Zero-point energies x195x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x165x
Quadrupole quadrupole  160 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1