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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   236  
Energy 298.15K   195  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K  198 
Entropy (298.15K) entropy  176 
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity  176 
Heat Capacity (Cp) Heat capacity  176 
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  198  
Internal Coordinates bond lengths bond angles  198 
Products of moments of inertia moments of inertia x212x
Rotational Constants rotational constants x217x
Point Group  217 
Vibrations Vibrational Frequencies vibrations  198 
Vibrational Intensities  138 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x165x
Quadrupole quadrupole  104 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1