return to home page

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

All data (experiment and calculated) in the CCCBDB for H2OCH3OH (water methanol 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   157  
Atomization Enthalpy 298.15K  81 
Atomization Enthalpy 0K  84 
Entropy (298.15K) entropy  95 
Entropy at any temperature   95  
Integrated Heat Capacity integrated heat capacity  95 
Heat Capacity (Cp) Heat capacity  95 
Nuclear Repulsion Energy   123  
HOMO-LUMO Energies HOMO energies   101  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  121  
Internal Coordinates bond lengths bond angles  120 
Products of moments of inertia moments of inertia  117 
Rotational Constants rotational constants  120 
Point Group  124 
Vibrations Vibrational Frequencies vibrations  120 
Vibrational Intensities  118 
Zero-point energies  120 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   110  
Dipole dipole  109 
Quadrupole quadrupole  108 
Polarizability polarizability  106 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1