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

All data (experiment and calculated) in the CCCBDB for HCO2- (formate anion)

INChI
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/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   65  
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   194  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles  184 
Products of moments of inertia moments of inertia  66 
Rotational Constants rotational constants  69 
Point Group  195 
Vibrations Vibrational Frequencies vibrations  195 
Vibrational Intensities  191 
Zero-point energies  195 
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   29  
Diagnostics   0  
Conformations   1