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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;

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   273  
Energy 298.15K   11  
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   268  
HOMO-LUMO Energies HOMO energies   268  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x267  
Internal Coordinates bond lengths bond angles x267x
Products of moments of inertia moments of inertia x260x
Rotational Constants rotational constants x268x
Point Group  269 
Vibrations Vibrational Frequencies vibrations  283 
Vibrational Intensities  251 
Zero-point energies  283 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   145  
Dipole dipole  157 
Quadrupole quadrupole  155 
Polarizability polarizability  143 
Other results Spin   9  
Number of basis functions   5  
Diagnostics   0  
Conformations   1