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

All data (experiment and calculated) in the CCCBDB for C₄H₁₀O (Ethoxy ethane)

Other names
1,1'-Oxybisethane; 3-Oxapentane; Aether; Anaesthetic ether; Anesthesia ether; Anesthetic ether; Diaethylaether; Diethyl ether; Diethyl oxide; Dwuetylowy eter; Etere etilico; Ethane, 1,1'-oxybis-; Ether ethylique; Ether, ethyl; Ethoxyethane; Ethyl ether; Ethyl ether, tech.; Ethyl oxide; Oxyde d'ethyle; Pronarcol; Rcra waste number U117; Solvent ether; UN 1155; ether;

INChI
InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

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	x
	Energy 0K		183
	Energy 298.15K		171
	Atomization Enthalpy 298.15K	x	167	x
	Atomization Enthalpy 0K	x	171	x
	Entropy (298.15K)	x	166	x
	Entropy at any temperature		166
	Integrated Heat Capacity	x	165	x
	Heat Capacity (Cp)	x	165	x
	Nuclear Repulsion Energy		175
	HOMO-LUMO Energies		169
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	150
	Internal Coordinates	x	150	x
	Products of moments of inertia		168
	Rotational Constants		172
	Point Group		172
Vibrations	Vibrational Frequencies		173
	Vibrational Intensities		172
	Zero-point energies		173
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		147
	Dipole	x	150	x
	Quadrupole		91
	Polarizability		129
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1