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	x
	Enthalpy 0K
	Energy 0K		200
	Energy 298.15K		154
	Atomization Enthalpy 298.15K	x	140	x
	Atomization Enthalpy 0K		165
	Entropy (298.15K)		142
	Entropy at any temperature		142
	Integrated Heat Capacity		142
	Heat Capacity (Cp)	x	142	x
	Nuclear Repulsion Energy		197
	HOMO-LUMO Energies		197
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	189
	Internal Coordinates	x	189	x
	Products of moments of inertia		190
	Rotational Constants		197
	Point Group		198
Vibrations	Vibrational Frequencies		198
	Vibrational Intensities		198
	Zero-point energies		198
	Vibrational scaling factors
	Anharmonic frequencies and constants		2
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		126
	Dipole		126
	Quadrupole		126
	Polarizability		127
Other results	Spin		0
	Number of basis functions		31
	Diagnostics		3
	Conformations		2	x