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

All data (experiment and calculated) in the CCCBDB for C₁₂H₁₀ (biphenyl)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		152
	Energy 298.15K		139
	Atomization Enthalpy 298.15K	x	134	x
	Atomization Enthalpy 0K		137
	Entropy (298.15K)		128
	Entropy at any temperature		128
	Integrated Heat Capacity		128
	Heat Capacity (Cp)	x	128	x
	Nuclear Repulsion Energy		152
	HOMO-LUMO Energies		151
	Barriers to Internal Rotation		11
Geometries	Cartesians		143
	Internal Coordinates	x	143	x
	Products of moments of inertia		147
	Rotational Constants		152
	Point Group		153
Vibrations	Vibrational Frequencies		146
	Vibrational Intensities		146
	Zero-point energies		146
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		114
	Dipole		113
	Quadrupole		113
	Polarizability		114
Other results	Spin		0
	Number of basis functions		26
	Diagnostics		3
	Conformations		1