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 CH₂CHCHCH₂ (1,3-Butadiene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		605
	Energy 298.15K		586
	Atomization Enthalpy 298.15K	x	205	x
	Atomization Enthalpy 0K	x	204	x
	Entropy (298.15K)	x	181	x
	Entropy at any temperature		181
	Integrated Heat Capacity	x	181	x
	Heat Capacity (Cp)	x	181	x
	Nuclear Repulsion Energy		559
	HOMO-LUMO Energies		535
	Barriers to Internal Rotation		375
Geometries	Cartesians		534
	Internal Coordinates	x	532	x
	Products of moments of inertia		546
	Rotational Constants		558
	Point Group		559
Vibrations	Vibrational Frequencies	fun.	548	x
	Vibrational Intensities		544
	Zero-point energies	x	548	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		10
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		404
	Dipole		473
	Quadrupole		436
	Polarizability	x	389	x
Other results	Spin		0
	Number of basis functions		7
	Conformations		2	x