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

All data (experiment and calculated) in the CCCBDB for C4H10O (Propane, 2-methoxy-)

Other names
2-Methoxypropane; Ether, isopropyl methyl; i-C3H7OCH3; Isopropyl methyl ether; Isopryl; Methyl isopropyl ether; Propane, 2-methoxy-; ether;
INChI
InChI=1/C4H10O/c1-4(2)5-3/h4H,1-3H3

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      
Energy 0K   183  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  172 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles x152x
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  171 
Point Group  171 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  151 
Quadrupole quadrupole  148 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1