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

All data (experiment and calculated) in the CCCBDB for H2OHCOOH (Water formic acid dimer 1)


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   166  
Energy 298.15K   141  
Atomization Enthalpy 298.15K  68 
Atomization Enthalpy 0K  69 
Entropy (298.15K) entropy  85 
Entropy at any temperature   85  
Integrated Heat Capacity integrated heat capacity  85 
Heat Capacity (Cp) Heat capacity  85 
Nuclear Repulsion Energy   108  
HOMO-LUMO Energies HOMO energies   81  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  107  
Internal Coordinates bond lengths bond angles  106 
Products of moments of inertia moments of inertia  105 
Rotational Constants rotational constants  108 
Point Group  110 
Vibrations Vibrational Frequencies vibrations  106 
Vibrational Intensities  106 
Zero-point energies  106 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   101  
Dipole dipole  100 
Quadrupole quadrupole  98 
Polarizability polarizability  98 
Other results Spin   0  
Number of basis functions   2  
Diagnostics   3  
Conformations   1