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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)

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

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   157  
Energy 298.15K   140  
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   100  
HOMO-LUMO Energies HOMO energies   73  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  99  
Internal Coordinates bond lengths bond angles  99 
Products of moments of inertia moments of inertia  98 
Rotational Constants rotational constants  99 
Point Group  102 
Vibrations Vibrational Frequencies vibrations  97 
Vibrational Intensities  97 
Zero-point energies  97 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   98  
Dipole dipole  97 
Quadrupole quadrupole  97 
Polarizability polarizability  94 
Other results Spin   0  
Number of basis functions   10  
Diagnostics   3  
Conformations   1