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

All data (experiment and calculated) in the CCCBDB for CH3COOCH3 (methyl acetate)

Other names
Acetate de methyle; Acetic acid, methyl ester; Devoton; Ethyl ester of monoacetic acid; Methyl acetate; Methyl acetic ester; Methyl ester of acetic acid; Methyl ethanoate; Methylacetaat; Methylacetat; Methyle (acetate de); Methylester kiseliny octove; Metile; Metile (acetato di); Octan metylu; Tereton; UN 1231;
INChI
InChI=1/C3H6O2/c1-3(4)5-2/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      
Energy 0K   257  
Energy 298.15K   226  
Atomization Enthalpy 298.15K x210x
Atomization Enthalpy 0K  211 
Entropy (298.15K) entropy x204x
Entropy at any temperature   204  
Integrated Heat Capacity integrated heat capacity  204 
Heat Capacity (Cp) Heat capacity x204x
Nuclear Repulsion Energy   204  
HOMO-LUMO Energies HOMO energies   228  
Barriers to Internal Rotation internal rotation  11 
Geometries Cartesians  209  
Internal Coordinates bond lengths bond angles  209 
Products of moments of inertia moments of inertia  222 
Rotational Constants rotational constants  227 
Point Group  230 
Vibrations Vibrational Frequencies vibrations x227x
Vibrational Intensities  223 
Zero-point energies x227x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x167x
Quadrupole quadrupole  161 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1