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

All data (experiment and calculated) in the CCCBDB for HCO2- (formate 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   211  
Energy 298.15K   66  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  173 
Entropy (298.15K) entropy  51 
Entropy at any temperature   51  
Integrated Heat Capacity integrated heat capacity  51 
Heat Capacity (Cp) Heat capacity  51 
Nuclear Repulsion Energy   204  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  194  
Internal Coordinates bond lengths bond angles  194 
Products of moments of inertia moments of inertia  75 
Rotational Constants rotational constants  79 
Point Group  205 
Vibrations Vibrational Frequencies vibrations  204 
Vibrational Intensities  200 
Zero-point energies  204 
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   1