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 C₆H₁₄ (Pentane, 2-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		220
	Energy 298.15K		208
	Atomization Enthalpy 298.15K	x	149	x
	Atomization Enthalpy 0K	x	153	x
	Entropy (298.15K)	x	142	x
	Entropy at any temperature		142
	Integrated Heat Capacity	x	142	x
	Heat Capacity (Cp)	x	142	x
	Nuclear Repulsion Energy		207
	HOMO-LUMO Energies		134
	Barriers to Internal Rotation		0
Geometries	Cartesians		178
	Internal Coordinates		177
	Products of moments of inertia		200
	Rotational Constants		205
	Point Group		209
Vibrations	Vibrational Frequencies		197
	Vibrational Intensities		206
	Zero-point energies		197
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		179
	Dipole		183
	Quadrupole		174
	Polarizability		167
Other results	Spin		0
	Number of basis functions		5
	Conformations		1