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

All data (experiment and calculated) in the CCCBDB for C₄H₄O (Furan)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		205
	Energy 298.15K		191
	Atomization Enthalpy 298.15K	x	186	x
	Atomization Enthalpy 0K	x	191	x
	Entropy (298.15K)	x	176	x
	Entropy at any temperature		176
	Integrated Heat Capacity	x	175	x
	Heat Capacity (Cp)	x	175	x
	Nuclear Repulsion Energy		183
	HOMO-LUMO Energies		174
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	155
	Internal Coordinates	x	155	x
	Products of moments of inertia	x	173	x
	Rotational Constants	x	177	x
	Point Group		177
Vibrations	Vibrational Frequencies	x	179	x
	Vibrational Intensities		178
	Zero-point energies	x	179	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		151
	Dipole	x	152	x
	Quadrupole	x	93	x
	Polarizability		131
Other results	Spin		11
	Number of basis functions		24
	Diagnostics		4
	Conformations		1