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

All data (experiment and calculated) in the CCCBDB for CH3OC2H5 (Ethane, methoxy-)

Other names
Ethane, methoxy-; Ether, ethyl methyl; Ethyl methyl ether; Methane, ethoxy-; Methoxyethane; Methyl ethyl ether; ether; UN 1039;
INChI
InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H3

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   210  
Energy 298.15K   184  
Atomization Enthalpy 298.15K x177x
Atomization Enthalpy 0K x175x
Entropy (298.15K) entropy x152x
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity x152x
Heat Capacity (Cp) Heat capacity x152x
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   167  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles x153x
Products of moments of inertia moments of inertia  165 
Rotational Constants rotational constants  171 
Point Group  172 
Vibrations Vibrational Frequencies vibrations  170 
Vibrational Intensities  169 
Zero-point energies  170 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole x143x
Quadrupole quadrupole  86 
Polarizability polarizability  122 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1