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 C₆H₆ (Hexa-1,5-diene-3-yne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		450
	Energy 298.15K		376
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		449
	HOMO-LUMO Energies		415
	Barriers to Internal Rotation		150
Geometries	Cartesians		450
	Internal Coordinates		450
	Products of moments of inertia		442
	Rotational Constants		450
	Point Group		452
Vibrations	Vibrational Frequencies		440
	Vibrational Intensities		413
	Zero-point energies		440
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		276
	Dipole		379
	Quadrupole		309
	Polarizability		326
Other results	Spin		0
	Number of basis functions		29
	Conformations		1