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

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

INChI
InChI=1/CHO2/c2-1-3/h(H,2,3)InChI=1/CHO2/c2-1-3/h(H,2,3)

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   403  
Energy 298.15K   378  
Atomization Enthalpy 298.15K  353 
Atomization Enthalpy 0K  359 
Entropy (298.15K) entropy  344 
Entropy at any temperature   344  
Integrated Heat Capacity integrated heat capacity  344 
Heat Capacity (Cp) Heat capacity  344 
Nuclear Repulsion Energy   393  
HOMO-LUMO Energies HOMO energies   387  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  361  
Internal Coordinates bond lengths bond angles  361 
Products of moments of inertia moments of inertia  378 
Rotational Constants rotational constants  388 
Point Group  395 
Vibrations Vibrational Frequencies vibrations x388x
Vibrational Intensities  350 
Zero-point energies  388 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   204  
Dipole dipole  204 
Quadrupole quadrupole  203 
Polarizability polarizability  204 
Other results Spin   382  
Number of basis functions   31  
Diagnostics   2  
Conformations   2 x