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 CH₂C(CH₃)CH₃ (1-Propene, 2-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		298
	Energy 298.15K		285
	Atomization Enthalpy 298.15K	x	200	x
	Atomization Enthalpy 0K	x	200	x
	Entropy (298.15K)	x	176	x
	Entropy at any temperature		176
	Integrated Heat Capacity	x	176	x
	Heat Capacity (Cp)	x	176	x
	Nuclear Repulsion Energy		255
	HOMO-LUMO Energies		254
	Barriers to Internal Rotation		300
Geometries	Cartesians		229
	Internal Coordinates	x	228	x
	Products of moments of inertia	x	248	x
	Rotational Constants	x	253	x
	Point Group		253
Vibrations	Vibrational Frequencies	fun.	244	x
	Vibrational Intensities		262
	Zero-point energies		244
	Vibrational scaling factors
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		197
	Dipole	x	222	x
	Quadrupole		203
	Polarizability	x	186	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		1