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

All data (experiment and calculated) in the CCCBDB for CH₃COCl (Acetyl Chloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		220
	Energy 298.15K		204
	Atomization Enthalpy 298.15K	x	198	x
	Atomization Enthalpy 0K	x	203	x
	Entropy (298.15K)	x	189	x
	Entropy at any temperature		189
	Integrated Heat Capacity		188
	Heat Capacity (Cp)	x	188	x
	Nuclear Repulsion Energy		191
	HOMO-LUMO Energies		179
	Barriers to Internal Rotation		15
Geometries	Cartesians	x	171
	Internal Coordinates	x	171	x
	Products of moments of inertia	x	178	x
	Rotational Constants	x	182	x
	Point Group		183
Vibrations	Vibrational Frequencies	x	181	x
	Vibrational Intensities		179
	Zero-point energies	x	181	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		149
	Dipole	x	149	x
	Quadrupole		144
	Polarizability		130
Other results	Spin		0
	Number of basis functions		4
	Diagnostics		5
	Conformations		1