return to home page

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

All data (experiment and calculated) in the CCCBDB for H2CO3 (Carbonic acid)

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

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   264  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   264  
HOMO-LUMO Energies HOMO energies   264  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  264  
Internal Coordinates bond lengths bond angles  264 
Products of moments of inertia moments of inertia  254 
Rotational Constants rotational constants  260 
Point Group  265 
Vibrations Vibrational Frequencies vibrations  260 
Vibrational Intensities  244 
Zero-point energies  260 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   166  
Dipole dipole  166 
Quadrupole quadrupole  166 
Polarizability polarizability  166 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   2 x