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

All data (experiment and calculated) in the CCCBDB for CO3-2 (carbonate)

INChI
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2

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   200  
Energy 298.15K   63  
Atomization Enthalpy 298.15K  41 
Atomization Enthalpy 0K  90 
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   191  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles  182 
Products of moments of inertia moments of inertia  63 
Rotational Constants rotational constants  66 
Point Group  192 
Vibrations Vibrational Frequencies vibrations  191 
Vibrational Intensities  185 
Zero-point energies  191 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   112  
Dipole dipole  116 
Quadrupole quadrupole  117 
Polarizability polarizability  117 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1