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

All data (experiment and calculated) in the CCCBDB for C₅H₈ (1,2-Pentadiene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		184
	Energy 298.15K		171
	Atomization Enthalpy 298.15K	x	167	x
	Atomization Enthalpy 0K	x	172	x
	Entropy (298.15K)	x	163	x
	Entropy at any temperature		163
	Integrated Heat Capacity	x	162	x
	Heat Capacity (Cp)	x	162	x
	Nuclear Repulsion Energy		179
	HOMO-LUMO Energies		74
	Barriers to Internal Rotation		0
Geometries	Cartesians		152
	Internal Coordinates		152
	Products of moments of inertia		168
	Rotational Constants		171
	Point Group		172
Vibrations	Vibrational Frequencies	x	174	x
	Vibrational Intensities		174
	Zero-point energies		174
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		150
	Dipole		150
	Quadrupole		148
	Polarizability		130
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		4
	Conformations		1