Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for C₅H₁₂ (Pentane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		243
	Energy 298.15K		229
	Atomization Enthalpy 298.15K	x	165	x
	Atomization Enthalpy 0K	x	173	x
	Entropy (298.15K)	x	154	x
	Entropy at any temperature		154
	Integrated Heat Capacity	x	154	x
	Heat Capacity (Cp)	x	154	x
	Nuclear Repulsion Energy		220
	HOMO-LUMO Energies		217
	Barriers to Internal Rotation		25
Geometries	Cartesians		201
	Internal Coordinates	x	200	x
	Products of moments of inertia		219
	Rotational Constants		224
	Point Group		225
Vibrations	Vibrational Frequencies	fun.	218	x
	Vibrational Intensities		226
	Zero-point energies	x	218	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		185
	Dipole		192
	Quadrupole		183
	Polarizability	x	176	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		1