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

All data (experiment and calculated) in the CCCBDB for C₅H₁₂ (Butane, 2-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		188
	Energy 298.15K		175
	Atomization Enthalpy 298.15K	x	170	x
	Atomization Enthalpy 0K	x	176	x
	Entropy (298.15K)	x	162	x
	Entropy at any temperature		162
	Integrated Heat Capacity	x	162	x
	Heat Capacity (Cp)	x	162	x
	Nuclear Repulsion Energy		175
	HOMO-LUMO Energies		61
	Barriers to Internal Rotation		0
Geometries	Cartesians		152
	Internal Coordinates		0
	Products of moments of inertia		168
	Rotational Constants		172
	Point Group		174
Vibrations	Vibrational Frequencies		168
	Vibrational Intensities		167
	Zero-point energies		168
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		147
	Dipole		151
	Quadrupole		146
	Polarizability		131
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		4
	Conformations		1