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

All data (experiment and calculated) in the CCCBDB for C₆H₁₄ (Hexane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		180
	Energy 298.15K		164
	Atomization Enthalpy 298.15K	x	161	x
	Atomization Enthalpy 0K	x	162	x
	Entropy (298.15K)	x	157	x
	Entropy at any temperature		157
	Integrated Heat Capacity	x	156	x
	Heat Capacity (Cp)	x	156	x
	Nuclear Repulsion Energy		174
	HOMO-LUMO Energies		166
	Barriers to Internal Rotation		0
Geometries	Cartesians		148
	Internal Coordinates	x	0	x
	Products of moments of inertia		166
	Rotational Constants		170
	Point Group		171
Vibrations	Vibrational Frequencies	x	169	x
	Vibrational Intensities		168
	Zero-point energies	x	169	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		149
	Dipole		150
	Quadrupole		146
	Polarizability	x	135	x
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		3
	Conformations		1