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

All data (experiment and calculated) in the CCCBDB for C₅H₈ (1,4-Pentadiene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		223
	Energy 298.15K		210
	Atomization Enthalpy 298.15K	x	196	x
	Atomization Enthalpy 0K	x	198	x
	Entropy (298.15K)	x	197	x
	Entropy at any temperature		197
	Integrated Heat Capacity	x	196	x
	Heat Capacity (Cp)	x	196	x
	Nuclear Repulsion Energy		215
	HOMO-LUMO Energies		209
	Barriers to Internal Rotation		11
Geometries	Cartesians		188
	Internal Coordinates	x	188	x
	Products of moments of inertia		208
	Rotational Constants		214
	Point Group		215
Vibrations	Vibrational Frequencies	x	209	x
	Vibrational Intensities		206
	Zero-point energies	x	209	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		207
	Dipole		153
	Quadrupole		149
	Polarizability		171
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		4
	Conformations		1