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

All data (experiment and calculated) in the CCCBDB for H3CO3+ (carbonic acid, protonated)


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   299  
Energy 298.15K   4  
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   298  
HOMO-LUMO Energies HOMO energies   298  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  298  
Internal Coordinates bond lengths bond angles  298 
Products of moments of inertia moments of inertia  292 
Rotational Constants rotational constants  298 
Point Group  299 
Vibrations Vibrational Frequencies vibrations  297 
Vibrational Intensities  275 
Zero-point energies  297 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   185  
Dipole dipole  253 
Quadrupole quadrupole  222 
Polarizability polarizability  189 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1