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

All data (experiment and calculated) in the CCCBDB for H2OH2CO (water formaldehyde 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   183  
Energy 298.15K   161  
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   100  
HOMO-LUMO Energies HOMO energies   90  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  119  
Internal Coordinates bond lengths bond angles  118 
Products of moments of inertia moments of inertia  117 
Rotational Constants rotational constants  120 
Point Group  124 
Vibrations Vibrational Frequencies vibrations  120 
Vibrational Intensities  115 
Zero-point energies  120 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   80  
Dipole dipole  104 
Quadrupole quadrupole  56 
Polarizability polarizability  81 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1