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 CH₂CHCH₂CH₃ (1-Butene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		548
	Energy 298.15K		494
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K	x	0	x
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity	x	0	x
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		545
	HOMO-LUMO Energies		493
	Barriers to Internal Rotation		250
Geometries	Cartesians		539
	Internal Coordinates	x	539	x
	Products of moments of inertia	x	530	x
	Rotational Constants	x	538	x
	Point Group		546
Vibrations	Vibrational Frequencies	fun.	522	x
	Vibrational Intensities		718
	Zero-point energies	x	522	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		29
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		325
	Dipole	x	446	x
	Quadrupole		367
	Polarizability	x	381	x
Other results	Spin		0
	Number of basis functions		31
	Conformations		1