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

All data (experiment and calculated) in the CCCBDB for HCOOC2H5 (Ethyl formate)

Other names
Aethylformiat; Areginal; Ethyl ester of formic acid; Ethyl formate; Ethyl methanoate; Ethyle; Ethyle(formiate d'); Ethylester kyseliny mravenci; Ethylformiaat; Ethylformic ester; Etile; Etile(formiato di); Formic acid, ethyl ester; Formic ether; Mrowczan etylu; UN 1190;
INChI
InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3

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   217  
Energy 298.15K   194  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K  198 
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  176 
Heat Capacity (Cp) Heat capacity  176 
Nuclear Repulsion Energy   176  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  180  
Internal Coordinates bond lengths bond angles  180 
Products of moments of inertia moments of inertia x194x
Rotational Constants rotational constants x198x
Point Group  198 
Vibrations Vibrational Frequencies vibrations  181 
Vibrational Intensities  121 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole x152x
Quadrupole quadrupole  93 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1