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

All data (experiment and calculated) in the CCCBDB for CH3COCH3 (Acetone)

Other names
β-Ketopropane; 2-Propanone; Acetone; Acetone oil; Allylic alcohol; Chevron acetone; Dimethyl ketone; Dimethylformaldehyde; Dimethylketal; Ketone propane; Ketone, dimethyl-; Methyl ketone; Propanone; Pyroacetic ether; Rcra waste number U002; UN 1091; UN 1090; beta-Ketopropane; propan-2-one;
INChI
InChI=1/C3H6O/c1-3(2)4/h1-2H3

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 x    
Energy 0K   284  
Energy 298.15K   229  
Atomization Enthalpy 298.15K x221x
Atomization Enthalpy 0K x222x
Entropy (298.15K) entropy x191x
Entropy at any temperature   191  
Integrated Heat Capacity integrated heat capacity x191x
Heat Capacity (Cp) Heat capacity x191x
Nuclear Repulsion Energy   244  
HOMO-LUMO Energies HOMO energies   234  
Barriers to Internal Rotation internal rotation  21 
Geometries Cartesians  212  
Internal Coordinates bond lengths bond angles x212x
Products of moments of inertia moments of inertia x228x
Rotational Constants rotational constants x234x
Point Group  232 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  229 
Zero-point energies x232x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 18  
Electrostatics Atom charges   183  
Dipole dipole x184x
Quadrupole quadrupole  178 
Polarizability polarizability x170x
Other results Spin   18  
Number of basis functions   36  
Diagnostics   5  
Conformations   2 x