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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)


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   173  
Energy 298.15K   147  
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   115  
HOMO-LUMO Energies HOMO energies   87  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  114  
Internal Coordinates bond lengths bond angles  113 
Products of moments of inertia moments of inertia  112 
Rotational Constants rotational constants  115 
Point Group  117 
Vibrations Vibrational Frequencies vibrations  116 
Vibrational Intensities  114 
Zero-point energies  116 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   106  
Dipole dipole  105 
Quadrupole quadrupole  105 
Polarizability polarizability  107 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   2  
Conformations   1