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

All data (experiment and calculated) in the CCCBDB for C₄H₆ (Bicyclo[1.1.0]butane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		219
	Energy 298.15K		209
	Atomization Enthalpy 298.15K	x	202	x
	Atomization Enthalpy 0K		203
	Entropy (298.15K)		169
	Entropy at any temperature		169
	Integrated Heat Capacity		169
	Heat Capacity (Cp)		169
	Nuclear Repulsion Energy		177
	HOMO-LUMO Energies		71
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	152
	Internal Coordinates	x	152	x
	Products of moments of inertia	x	168	x
	Rotational Constants	x	172	x
	Point Group		172
Vibrations	Vibrational Frequencies	x	171	x
	Vibrational Intensities		169
	Zero-point energies	x	171	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		142
	Dipole	x	140	x
	Quadrupole	x	136	x
	Polarizability		118
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1