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

All data (experiment and calculated) in the CCCBDB for CH3COO- (acetate anion)

Other names
acetate;
INChI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   201  
Energy 298.15K   186  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  171 
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity  171 
Heat Capacity (Cp) Heat capacity  171 
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   148  
Barriers to Internal Rotation internal rotation  7 
Geometries Cartesians  175  
Internal Coordinates bond lengths bond angles  175 
Products of moments of inertia moments of inertia  187 
Rotational Constants rotational constants  192 
Point Group  193 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  190 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   113  
Dipole dipole  118 
Quadrupole quadrupole  118 
Polarizability polarizability  119 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   2 x