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

All data (experiment and calculated) in the CCCBDB for CHOCH2CH2CH3 (Butanal)

Other names
Aldehyde butyrique; Aldeide butirrica; Butal; Butaldehyde; Butalyde; Butanal; Butanaldehyde; Butyl aldehyde; Butyral; Butyraldehyd; Butyraldehyde; Butyric aldehyde; Butyrylaldehyde; n-Butanal; n-Butyl aldehyde; n-Butyraldehyde; n-C3H7CHO; NCI-C56291; UN 1129;
INChI
InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

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   202  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K x173x
Entropy (298.15K) entropy x165x
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity x165x
Heat Capacity (Cp) Heat capacity x165x
Nuclear Repulsion Energy   198  
HOMO-LUMO Energies HOMO energies   190  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  170  
Internal Coordinates bond lengths bond angles  170 
Products of moments of inertia moments of inertia  185 
Rotational Constants rotational constants  190 
Point Group  190 
Vibrations Vibrational Frequencies vibrations  188 
Vibrational Intensities  187 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole x162x
Quadrupole quadrupole  157 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1