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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   185  
Energy 298.15K   171  
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   181  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles  154 
Products of moments of inertia moments of inertia  169 
Rotational Constants rotational constants  173 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole x151x
Quadrupole quadrupole  148 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1