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

All data (experiment and calculated) in the CCCBDB for C₅H₆ (1,3-Cyclopentadiene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		198
	Energy 298.15K		186
	Atomization Enthalpy 298.15K	x	180	x
	Atomization Enthalpy 0K	x	180	x
	Entropy (298.15K)	x	186	x
	Entropy at any temperature		186
	Integrated Heat Capacity	x	185	x
	Heat Capacity (Cp)	x	185	x
	Nuclear Repulsion Energy		191
	HOMO-LUMO Energies		169
	Barriers to Internal Rotation		0
Geometries	Cartesians		166
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	182	x
	Rotational Constants	x	189	x
	Point Group		189
Vibrations	Vibrational Frequencies	x	186	x
	Vibrational Intensities		185
	Zero-point energies	x	186	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		145
	Dipole	x	142	x
	Quadrupole	x	139	x
	Polarizability		127
Other results	Spin		0
	Number of basis functions		25
	Diagnostics		4
	Conformations		1