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

All data (experiment and calculated) in the CCCBDB for HCOOHH2O (Formic acid water dimer)


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   172  
Energy 298.15K   149  
Atomization Enthalpy 298.15K  77 
Atomization Enthalpy 0K  78 
Entropy (298.15K) entropy  90 
Entropy at any temperature   90  
Integrated Heat Capacity integrated heat capacity  90 
Heat Capacity (Cp) Heat capacity  90 
Nuclear Repulsion Energy   113  
HOMO-LUMO Energies HOMO energies   84  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  112  
Internal Coordinates bond lengths bond angles  111 
Products of moments of inertia moments of inertia  111 
Rotational Constants rotational constants  113 
Point Group  115 
Vibrations Vibrational Frequencies vibrations  113 
Vibrational Intensities  110 
Zero-point energies  113 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   107  
Dipole dipole  106 
Quadrupole quadrupole  104 
Polarizability polarizability  104 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   3  
Conformations   1