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

All data (experiment and calculated) in the CCCBDB for C₆H₈ (Bicyclo[3.1.0]hex-2-ene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		164
	Energy 298.15K		152
	Atomization Enthalpy 298.15K	x	148	x
	Atomization Enthalpy 0K		150
	Entropy (298.15K)		141
	Entropy at any temperature		141
	Integrated Heat Capacity		141
	Heat Capacity (Cp)		141
	Nuclear Repulsion Energy		157
	HOMO-LUMO Energies		74
	Barriers to Internal Rotation		0
Geometries	Cartesians		131
	Internal Coordinates	x	131	x
	Products of moments of inertia		148
	Rotational Constants		152
	Point Group		154
Vibrations	Vibrational Frequencies		151
	Vibrational Intensities		150
	Zero-point energies		151
	Vibrational scaling factors
	Anharmonic frequencies and constants		2
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		143
	Dipole	x	140	x
	Quadrupole		137
	Polarizability		117
Other results	Spin		0
	Number of basis functions		18
	Diagnostics		2
	Conformations		1