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

All data (experiment and calculated) in the CCCBDB for HCOO (formate neutral 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   377  
Energy 298.15K   9  
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   378  
HOMO-LUMO Energies HOMO energies   374  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  374  
Internal Coordinates bond lengths bond angles  374 
Products of moments of inertia moments of inertia  367 
Rotational Constants rotational constants  374 
Point Group  379 
Vibrations Vibrational Frequencies vibrations  373 
Vibrational Intensities  323 
Zero-point energies  373 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   221  
Dipole dipole  289 
Quadrupole quadrupole  258 
Polarizability polarizability  206 
Other results Spin   378  
Number of basis functions   30  
Diagnostics   0  
Conformations   1