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

All data (experiment and calculated) in the CCCBDB for CHOCH(CH3)CH3 (Propanal, 2-methyl-)

Other names
α-Methylpropionaldehyde; 2-Methyl-1-propanal; 2-Methylpropanal; 2-Methylpropionaldehyde; Isobutaldehyde; Isobutanal; Isobutylaldehyde; Isobutyral; Isobutyraldehyd; Isobutyraldehyde; Isobutyric aldehyde; Isobutyryl aldehyde; iso-C3H7CHO; Isopropylaldehyde; Isopropylformaldehyde; Methyl propanal; NCI-C60968; Propanal, 2-methyl-; Propionaldehyde, 2-methyl-; UN 2045; Valine aldehyde; alpha-Methylpropionaldehyde;
INChI
InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

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   187  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  168 
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity  167 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  170 
Rotational Constants rotational constants  174 
Point Group  174 
Vibrations Vibrational Frequencies vibrations x176x
Vibrational Intensities  175 
Zero-point energies x176x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  151 
Quadrupole quadrupole  147 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1