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

All data (experiment and calculated) in the CCCBDB for C₆H₁₄ (Pentane, 3-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		175
	Energy 298.15K		165
	Atomization Enthalpy 298.15K	x	162	x
	Atomization Enthalpy 0K	x	162	x
	Entropy (298.15K)	x	156	x
	Entropy at any temperature		156
	Integrated Heat Capacity	x	155	x
	Heat Capacity (Cp)	x	155	x
	Nuclear Repulsion Energy		166
	HOMO-LUMO Energies		153
	Barriers to Internal Rotation		0
Geometries	Cartesians		142
	Internal Coordinates		142
	Products of moments of inertia		157
	Rotational Constants		161
	Point Group		163
Vibrations	Vibrational Frequencies		160
	Vibrational Intensities		159
	Zero-point energies		160
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		145
	Dipole		146
	Quadrupole		138
	Polarizability		126
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		3
	Conformations		1