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 C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		249
	Energy 298.15K		239
	Atomization Enthalpy 298.15K	x	164	x
	Atomization Enthalpy 0K		164
	Entropy (298.15K)		175
	Entropy at any temperature		175
	Integrated Heat Capacity		175
	Heat Capacity (Cp)	x	175	x
	Nuclear Repulsion Energy		240
	HOMO-LUMO Energies		244
	Barriers to Internal Rotation		0
Geometries	Cartesians		234
	Internal Coordinates		233
	Products of moments of inertia		240
	Rotational Constants		243
	Point Group		244
Vibrations	Vibrational Frequencies		241
	Vibrational Intensities		247
	Zero-point energies		241
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		176
	Dipole		178
	Quadrupole		173
	Polarizability		181
Other results	Spin		0
	Number of basis functions		9
	Conformations		1