National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

All data (experiment and calculated) in the CCCBDB for CH3OHH2O (methanol water 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   178  
Energy 298.15K   135  
Atomization Enthalpy 298.15K  62 
Atomization Enthalpy 0K  64 
Entropy (298.15K) entropy  76 
Entropy at any temperature   76  
Integrated Heat Capacity integrated heat capacity  76 
Heat Capacity (Cp) Heat capacity  76 
Nuclear Repulsion Energy   85  
HOMO-LUMO Energies HOMO energies   92  
Barriers to Internal Rotation internal rotation  225 
Geometries Cartesians  116  
Internal Coordinates bond lengths bond angles  116 
Products of moments of inertia moments of inertia  113 
Rotational Constants rotational constants  116 
Point Group  118 
Vibrations Vibrational Frequencies vibrations  2393 
Vibrational Intensities  117 
Zero-point energies  113 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   105  
Dipole dipole  108 
Quadrupole quadrupole  104 
Polarizability polarizability  105 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36