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 C₆H₁₂ (hex-1-ene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		416
	Energy 298.15K		362
	Atomization Enthalpy 298.15K	x	13	x
	Atomization Enthalpy 0K		13
	Entropy (298.15K)		6
	Entropy at any temperature		6
	Integrated Heat Capacity		6
	Heat Capacity (Cp)	x	6	x
	Nuclear Repulsion Energy		409
	HOMO-LUMO Energies		372
	Barriers to Internal Rotation		0
Geometries	Cartesians		371
	Internal Coordinates		371
	Products of moments of inertia	x	370	x
	Rotational Constants	x	379	x
	Point Group		410
Vibrations	Vibrational Frequencies		362
	Vibrational Intensities		396
	Zero-point energies		362
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		271
	Dipole		342
	Quadrupole		297
	Polarizability	x	314	x
Other results	Spin		0
	Number of basis functions		30
	Conformations		1