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

All data (experiment and calculated) in the CCCBDB for H2OH2CO (water formaldehyde dimer)

INChI
InChI=1S/CH3O.H2O/c1-2;/h2H,1H2;1H2

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   173  
Energy 298.15K   160  
Atomization Enthalpy 298.15K  81 
Atomization Enthalpy 0K  81 
Entropy (298.15K) entropy  97 
Entropy at any temperature   97  
Integrated Heat Capacity integrated heat capacity  97 
Heat Capacity (Cp) Heat capacity  97 
Nuclear Repulsion Energy   90  
HOMO-LUMO Energies HOMO energies   81  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  109  
Internal Coordinates bond lengths bond angles  109 
Products of moments of inertia moments of inertia  109 
Rotational Constants rotational constants  111 
Point Group  114 
Vibrations Vibrational Frequencies vibrations  111 
Vibrational Intensities  106 
Zero-point energies  111 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   75  
Dipole dipole  99 
Quadrupole quadrupole  53 
Polarizability polarizability  75 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1