return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > All data for one species

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

1907021335
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   242  
Energy 298.15K   112  
Atomization Enthalpy 298.15K  37 
Atomization Enthalpy 0K  85 
Entropy (298.15K) entropy  50 
Entropy at any temperature   50  
Integrated Heat Capacity integrated heat capacity  50 
Heat Capacity (Cp) Heat capacity  50 
Nuclear Repulsion Energy   226  
HOMO-LUMO Energies HOMO energies   229  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  220  
Internal Coordinates bond lengths bond angles  219 
Products of moments of inertia moments of inertia  108 
Rotational Constants rotational constants  110 
Point Group  230 
Vibrations Vibrational Frequencies vibrations  227 
Vibrational Intensities  229 
Zero-point energies  227 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  154 
Quadrupole quadrupole  150 
Polarizability polarizability  156 
Other results Spin   0  
Number of basis functions   37  
Conformations   1