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

All data (experiment and calculated) in the CCCBDB for H2OHCOOH (Water formic acid dimer 2)

INChI
InChI=1/CH4O3/c2-1-4-5-3/h1-3H

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   146  
Atomization Enthalpy 298.15K  75 
Atomization Enthalpy 0K  74 
Entropy (298.15K) entropy  89 
Entropy at any temperature   89  
Integrated Heat Capacity integrated heat capacity  89 
Heat Capacity (Cp) Heat capacity  89 
Nuclear Repulsion Energy   105  
HOMO-LUMO Energies HOMO energies   78  
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  103 
Rotational Constants rotational constants  105 
Point Group  107 
Vibrations Vibrational Frequencies vibrations  106 
Vibrational Intensities  104 
Zero-point energies  106 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   101  
Dipole dipole  100 
Quadrupole quadrupole  102 
Polarizability polarizability  101 
Other results Spin   0  
Number of basis functions   12  
Diagnostics   2  
Conformations   1