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

All data (experiment and calculated) in the CCCBDB for CH3CO- (Acetyl 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   22  
Energy 298.15K   3  
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   22  
HOMO-LUMO Energies HOMO energies   22  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  22  
Internal Coordinates bond lengths bond angles  21 
Products of moments of inertia moments of inertia  19 
Rotational Constants rotational constants  22 
Point Group  23 
Vibrations Vibrational Frequencies vibrations  21 
Vibrational Intensities  21 
Zero-point energies  21 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   2  
Dipole dipole  14 
Quadrupole quadrupole  12 
Polarizability polarizability  16 
Other results Spin   9  
Number of basis functions   35  
Diagnostics   0  
Conformations   1