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 H₂CCCCH₂ (Butatriene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		286
	Energy 298.15K		272
	Atomization Enthalpy 298.15K		206
	Atomization Enthalpy 0K		210
	Entropy (298.15K)		181
	Entropy at any temperature		181
	Integrated Heat Capacity		181
	Heat Capacity (Cp)	x	181	x
	Nuclear Repulsion Energy		242
	HOMO-LUMO Energies		240
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	223
	Internal Coordinates	x	222	x
	Products of moments of inertia	x	243	x
	Rotational Constants	x	247	x
	Point Group		247
Vibrations	Vibrational Frequencies	fun.	237	x
	Vibrational Intensities		248
	Zero-point energies		237
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		205
	Dipole		209
	Quadrupole		202
	Polarizability		133
Other results	Spin		0
	Number of basis functions		6
	Conformations		1