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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   252  
Energy 298.15K   220  
Atomization Enthalpy 298.15K x214x
Atomization Enthalpy 0K  215 
Entropy (298.15K) entropy x187x
Entropy at any temperature   187  
Integrated Heat Capacity integrated heat capacity  187 
Heat Capacity (Cp) Heat capacity x187x
Nuclear Repulsion Energy   216  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  22 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles x187x
Products of moments of inertia moments of inertia x203x
Rotational Constants rotational constants x207x
Point Group  207 
Vibrations Vibrational Frequencies vibrations x204x
Vibrational Intensities  203 
Zero-point energies x204x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x169x
Quadrupole quadrupole x161x
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1