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

All data (experiment and calculated) in the CCCBDB for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)

Other names
1-Propene, 2-methoxy-; 2-Methoxy-1-propene; 2-Methoxypropene; Ether, isopropenyl methyl; Isopropenyl methyl ether; Methyl isopropenyl ether; ether; 2-methoxyprop-1-ene;
INChI
InChI=1/C4H8O/c1-4(2)5-3/h1H2,2-3H3

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   201  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy  165 
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  165 
Nuclear Repulsion Energy   191  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  165  
Internal Coordinates bond lengths bond angles x165x
Products of moments of inertia moments of inertia  177 
Rotational Constants rotational constants  182 
Point Group  185 
Vibrations Vibrational Frequencies vibrations  182 
Vibrational Intensities  181 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  160 
Quadrupole quadrupole  153 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1