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 CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		226
	Energy 298.15K		221
	Atomization Enthalpy 298.15K	x	161	x
	Atomization Enthalpy 0K		164
	Entropy (298.15K)		159
	Entropy at any temperature		159
	Integrated Heat Capacity		159
	Heat Capacity (Cp)		159
	Nuclear Repulsion Energy		214
	HOMO-LUMO Energies		213
	Barriers to Internal Rotation		0
Geometries	Cartesians		189
	Internal Coordinates	x	0	x
	Products of moments of inertia		208
	Rotational Constants		213
	Point Group		213
Vibrations	Vibrational Frequencies	fun.	211	x
	Vibrational Intensities		222
	Zero-point energies	x	211	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		178
	Dipole		183
	Quadrupole		176
	Polarizability		164
Other results	Spin		0
	Number of basis functions		6
	Conformations		1