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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   187  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy  166 
Entropy at any temperature   166  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  165 
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  164 
Rotational Constants rotational constants  168 
Point Group  171 
Vibrations Vibrational Frequencies vibrations  170 
Vibrational Intensities  169 
Zero-point energies  170 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  151 
Quadrupole quadrupole  146 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1