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

All data (experiment and calculated) in the CCCBDB for CH3COCH3- (acetone anion)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   339  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   340  
HOMO-LUMO Energies HOMO energies   322  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  322  
Internal Coordinates bond lengths bond angles  322 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  341 
Vibrations Vibrational Frequencies vibrations  318 
Vibrational Intensities  300 
Zero-point energies  318 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   207  
Dipole dipole  267 
Quadrupole quadrupole  243 
Polarizability polarizability  194 
Other results Spin   340  
Number of basis functions   36  
Diagnostics   0  
Conformations   1