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 C₇H₁₆ (2-methylhexane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		223
	Energy 298.15K		217
	Atomization Enthalpy 298.15K	x	154	x
	Atomization Enthalpy 0K		154
	Entropy (298.15K)	x	160	x
	Entropy at any temperature		160
	Integrated Heat Capacity		160
	Heat Capacity (Cp)	x	160	x
	Nuclear Repulsion Energy		220
	HOMO-LUMO Energies		223
	Barriers to Internal Rotation		0
Geometries	Cartesians		215
	Internal Coordinates		214
	Products of moments of inertia		218
	Rotational Constants		223
	Point Group		224
Vibrations	Vibrational Frequencies		218
	Vibrational Intensities		226
	Zero-point energies		218
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		151
	Dipole		154
	Quadrupole		148
	Polarizability		155
Other results	Spin		0
	Number of basis functions		9
	Conformations		1