I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH₃COCH₂CH₃ (2-Butanone)

Other names
2-Butanone; 3-Butanone; Acetone, methyl-; Aethylmethylketon; Butan-2-one; Butanone; Butanone 2; Ethyl methyl cetone; Ethyl methyl ketone; Ethylmethylketon; Ketone, ethyl methyl; Ketone, methyl ethyl; Meetco; MEK; Methyl acetone; Methyl ethyl ketone; Metiletilchetone; Metyloetyloketon; Rcra waste number U159; UN 1232; UN 1193;

INChI
InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		199
	Energy 298.15K		23
	Atomization Enthalpy 298.15K	x	21	x
	Atomization Enthalpy 0K	x	178	x
	Entropy (298.15K)	x	13	x
	Entropy at any temperature		13
	Integrated Heat Capacity	x	13	x
	Heat Capacity (Cp)	x	13	x
	Nuclear Repulsion Energy		196
	HOMO-LUMO Energies		190
	Barriers to Internal Rotation	x	12	x
Geometries	Cartesians		180
	Internal Coordinates	x	180	x
	Products of moments of inertia	x	184	x
	Rotational Constants	x	190	x
	Point Group		197
Vibrations	Vibrational Frequencies	x	190	x
	Vibrational Intensities		190
	Zero-point energies	x	190	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		133
	Dipole	x	133	x
	Quadrupole		133
	Polarizability		134
Other results	Spin		0
	Number of basis functions		30
	Diagnostics		4
	Conformations		2	x