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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   211  
Energy 298.15K   187  
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   202  
HOMO-LUMO Energies HOMO energies   158  
Barriers to Internal Rotation internal rotation  7 
Geometries Cartesians  185  
Internal Coordinates bond lengths bond angles  185 
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants  202 
Point Group  203 
Vibrations Vibrational Frequencies vibrations  202 
Vibrational Intensities  200 
Zero-point energies  202 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   111  
Dipole dipole  123 
Quadrupole quadrupole  121 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   2 x