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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   204  
Energy 298.15K   176  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  167 
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity  167 
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  169  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  186 
Rotational Constants rotational constants  191 
Point Group  191 
Vibrations Vibrational Frequencies vibrations x191x
Vibrational Intensities  190 
Zero-point energies x191x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole  162 
Quadrupole quadrupole  156 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1