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

All data (experiment and calculated) in the CCCBDB for HOCO+ (Hydrocarboxyl cation)

Other names
protonated carbon dioxide; hydroxy(oxo)methylium;
INChI
InChI=1S/CHO2/c2-1-3/h2H/q+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   263  
Energy 298.15K   10  
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   258  
HOMO-LUMO Energies HOMO energies   258  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x257  
Internal Coordinates bond lengths bond angles x257x
Products of moments of inertia moments of inertia x251x
Rotational Constants rotational constants x258x
Point Group  259 
Vibrations Vibrational Frequencies vibrations  274 
Vibrational Intensities  242 
Zero-point energies  274 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   147  
Dipole dipole  152 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   11  
Number of basis functions   31  
Diagnostics   0  
Conformations   1