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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   235  
Energy 298.15K   225  
Atomization Enthalpy 298.15K x210x
Atomization Enthalpy 0K  211 
Entropy (298.15K) entropy x205x
Entropy at any temperature   205  
Integrated Heat Capacity integrated heat capacity  204 
Heat Capacity (Cp) Heat capacity x204x
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  11 
Geometries Cartesians  188  
Internal Coordinates bond lengths bond angles  188 
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants  207 
Point Group  208 
Vibrations Vibrational Frequencies vibrations x208x
Vibrational Intensities  204 
Zero-point energies x208x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  151 
Quadrupole quadrupole  147 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1