I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH₂CHCHCH₂ (1,3-Butadiene)

Other names
α,γ-Butadiene; 1,3-Butadiene; (E)-CH2=CHCH=CH2; Biethylene; Bivinyl; Buta-1,3-dieen; Buta-1,3-dien; Buta-1,3-diene; Butadieen; Butadien; Butadiene; Divinyl; Erythrene; NCI-C50602; Pyrrolylene; trans-Butadiene; Vinylethylene; alpha,gamma-Butadiene; 1,3butadiene;

INChI
InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		235
	Energy 298.15K		225
	Atomization Enthalpy 298.15K	x	218	x
	Atomization Enthalpy 0K	x	218	x
	Entropy (298.15K)	x	194	x
	Entropy at any temperature		194
	Integrated Heat Capacity	x	194	x
	Heat Capacity (Cp)	x	194	x
	Nuclear Repulsion Energy		197
	HOMO-LUMO Energies		189
	Barriers to Internal Rotation		15
Geometries	Cartesians		168
	Internal Coordinates	x	168	x
	Products of moments of inertia		184
	Rotational Constants		189
	Point Group		188
Vibrations	Vibrational Frequencies	x	189	x
	Vibrational Intensities		184
	Zero-point energies	x	189	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		156
	Dipole		154
	Quadrupole		150
	Polarizability		133
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1