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

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

INChI
InChI=1/CH4O3/c2-1-4-5-3/h1H,3H2

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   162  
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   104  
HOMO-LUMO Energies HOMO energies   75  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  104  
Internal Coordinates bond lengths bond angles  104 
Products of moments of inertia moments of inertia  102 
Rotational Constants rotational constants  104 
Point Group  106 
Vibrations Vibrational Frequencies vibrations  104 
Vibrational Intensities  101 
Zero-point energies  104 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   102  
Dipole dipole  101 
Quadrupole quadrupole  101 
Polarizability polarizability  98 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1