return to home page

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

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


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   425  
Energy 298.15K   381  
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   416  
HOMO-LUMO Energies HOMO energies   410  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  384  
Internal Coordinates bond lengths bond angles  382 
Products of moments of inertia moments of inertia  398 
Rotational Constants rotational constants  411 
Point Group  418 
Vibrations Vibrational Frequencies vibrations x409x
Vibrational Intensities  371 
Zero-point energies  409 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   216  
Dipole dipole  217 
Quadrupole quadrupole  211 
Polarizability polarizability  218 
Other results Spin   407  
Number of basis functions   5  
Diagnostics   2  
Conformations   2 x