return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3CHO (Acetaldehyde)

Other names
Acetaldehyd; Acetaldehyde; Acetaldeyde; Acetic aldehyde; Acetylaldehyde; Aldehyde acetique; Aldeide acetica; Ethanal; Ethyl aldehyde; NCI-C56326; Octowy aldehyd; Rcra waste number U001; UN 1089;
INChI
InChI=1/C2H4O/c1-2-3/h2H,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   282  
Energy 298.15K   247  
Atomization Enthalpy 298.15K x240x
Atomization Enthalpy 0K x241x
Entropy (298.15K) entropy x206x
Entropy at any temperature   206  
Integrated Heat Capacity integrated heat capacity x206x
Heat Capacity (Cp) Heat capacity x206x
Nuclear Repulsion Energy   238  
HOMO-LUMO Energies HOMO energies   232  
Barriers to Internal Rotation internal rotation x15x
Geometries Cartesians  197  
Internal Coordinates bond lengths bond angles x197x
Products of moments of inertia moments of inertia x214x
Rotational Constants rotational constants x219x
Point Group  220 
Vibrations Vibrational Frequencies vibrations x217x
Vibrational Intensities  211 
Zero-point energies x217x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   181  
Dipole dipole x176x
Quadrupole quadrupole x169x
Polarizability polarizability x183x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1