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

All data (experiment and calculated) in the CCCBDB for H2OCH3OCH3 (water dimethylether 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   146  
Energy 298.15K   120  
Atomization Enthalpy 298.15K  51 
Atomization Enthalpy 0K  51 
Entropy (298.15K) entropy  72 
Entropy at any temperature   72  
Integrated Heat Capacity integrated heat capacity  72 
Heat Capacity (Cp) Heat capacity  72 
Nuclear Repulsion Energy   95  
HOMO-LUMO Energies HOMO energies   80  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  91  
Internal Coordinates bond lengths bond angles  90 
Products of moments of inertia moments of inertia  89 
Rotational Constants rotational constants  91 
Point Group  96 
Vibrations Vibrational Frequencies vibrations  91 
Vibrational Intensities  91 
Zero-point energies  91 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   87  
Dipole dipole  86 
Quadrupole quadrupole  85 
Polarizability polarizability  86 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   2  
Conformations   1