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

All data (experiment and calculated) in the CCCBDB for CH3OCHO (methyl formate)

Other names
Formiate de methyle; Formic acid, methyl ester; Methyl ester of formic acid; Methyl formate; Methyl methanoate; Methylester kyseliny mravenci; Methylformiaat; Methylformiat; Metil; Mravencan methylnaty; UN 1243;
INChI
InChI=1/C2H4O2/c1-4-2-3/h2H,1H3

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   231  
Energy 298.15K   219  
Atomization Enthalpy 298.15K x214x
Atomization Enthalpy 0K  215 
Entropy (298.15K) entropy x188x
Entropy at any temperature   188  
Integrated Heat Capacity integrated heat capacity  187 
Heat Capacity (Cp) Heat capacity x187x
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles x167x
Products of moments of inertia moments of inertia x183x
Rotational Constants rotational constants x186x
Point Group  186 
Vibrations Vibrational Frequencies vibrations x185x
Vibrational Intensities  184 
Zero-point energies x185x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x154x
Quadrupole quadrupole x148x
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1