return to home page

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

All data (experiment and calculated) in the CCCBDB for C4H8O2 (Ethyl acetate)

Other names
Acetic acid, ethyl ester; Acetic ester; Acetic ether; Acetidin; Acetoxyethane; Aethylacetat; Essigester; Ethyl Acetate; Ethyl acetic ester; Ethyl ester of acetic acid; Ethyl ethanoate; Ethylacetaat; Ethyle; Ethyle(acetate d'); Ethylester kyseliny octove; Etile; Etile(acetato di); Octan etylu; Rcra waste number U112; UN 1173; Vinegar naphtha;
INChI
InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

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   501  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x140x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  142 
Entropy at any temperature   142  
Integrated Heat Capacity integrated heat capacity  142 
Heat Capacity (Cp) Heat capacity x142x
Nuclear Repulsion Energy   499  
HOMO-LUMO Energies HOMO energies   484  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x476  
Internal Coordinates bond lengths bond angles x476x
Products of moments of inertia moments of inertia  463 
Rotational Constants rotational constants  479 
Point Group  500 
Vibrations Vibrational Frequencies vibrations  479 
Vibrational Intensities  479 
Zero-point energies  479 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   326  
Dipole dipole x388x
Quadrupole quadrupole  360 
Polarizability polarizability  327 
Other results Spin   0  
Number of basis functions   34  
Diagnostics   3  
Conformations   2 x