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

All data (experiment and calculated) in the CCCBDB for CH3OCH3 (Dimethyl ether)

Other names
Dimethyl ether; Dimethyl oxide; Dymel A; Ether, dimethyl; Ether, methyl; Methane, oxybis-; Methoxymethane; Methyl ether; Oxybismethane; ether; Wood ether; UN 1033;
INChI
InChI=1/C2H6O/c1-3-2/h1-2H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   283  
Energy 298.15K   247  
Atomization Enthalpy 298.15K x239x
Atomization Enthalpy 0K x240x
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity x208x
Nuclear Repulsion Energy   241  
HOMO-LUMO Energies HOMO energies   235  
Barriers to Internal Rotation internal rotation x28x
Geometries Cartesians x209  
Internal Coordinates bond lengths bond angles x209x
Products of moments of inertia moments of inertia x216x
Rotational Constants rotational constants x221x
Point Group  221 
Vibrations Vibrational Frequencies vibrations x218x
Vibrational Intensities  212 
Zero-point energies x218x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   182  
Dipole dipole x177x
Quadrupole quadrupole x169x
Polarizability polarizability x152x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1