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

All data (experiment and calculated) in the CCCBDB for CH₃Cl (Methyl chloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		322
	Energy 298.15K		237
	Atomization Enthalpy 298.15K	x	232	x
	Atomization Enthalpy 0K	x	243	x
	Entropy (298.15K)	x	221	x
	Entropy at any temperature		221
	Integrated Heat Capacity	x	221	x
	Heat Capacity (Cp)	x	221	x
	Nuclear Repulsion Energy		268
	HOMO-LUMO Energies		277
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	257
	Internal Coordinates	x	257	x
	Products of moments of inertia	x	263	x
	Rotational Constants	x	267	x
	Point Group		270
Vibrations	Vibrational Frequencies	x	266	x
	Vibrational Intensities	x	241	x
	Zero-point energies	x	266	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		197
	Dipole	x	190	x
	Quadrupole	x	175	x
	Polarizability	x	176	x
Other results	Spin		0
	Number of basis functions		33
	Diagnostics		6
	Conformations		1