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 C₆H₁₂N₂ (Triethylenediamine)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		472
	Energy 298.15K		370
	Atomization Enthalpy 298.15K		2
	Atomization Enthalpy 0K		159
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		459
	HOMO-LUMO Energies		456
	Barriers to Internal Rotation		0
Geometries	Cartesians		461
	Internal Coordinates		0
	Products of moments of inertia		442
	Rotational Constants		450
	Point Group		467
Vibrations	Vibrational Frequencies	fun.	424	x
	Vibrational Intensities		437
	Zero-point energies		424
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		302
	Dipole		364
	Quadrupole		329
	Polarizability		309
Other results	Spin		0
	Number of basis functions		10
	Conformations		2	x