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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   200  
Energy 298.15K   187  
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   182  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x154  
Internal Coordinates bond lengths bond angles x154x
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  176 
Point Group  176 
Vibrations Vibrational Frequencies vibrations x178x
Vibrational Intensities  177 
Zero-point energies x178x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole x152x
Quadrupole quadrupole  149 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   3  
Conformations   1