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 (3-methylhexane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		180
	Energy 298.15K		170
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		179
	HOMO-LUMO Energies		182
	Barriers to Internal Rotation		0
Geometries	Cartesians		182
	Internal Coordinates		181
	Products of moments of inertia		172
	Rotational Constants		182
	Point Group		183
Vibrations	Vibrational Frequencies		185
	Vibrational Intensities		187
	Zero-point energies		185
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		149
	Dipole		152
	Quadrupole		145
	Polarizability		155
Other results	Spin		0
	Number of basis functions		4
	Conformations		2	x