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

All data (experiment and calculated) in the CCCBDB for CH₃CHClCH₃ (Propane, 2-chloro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		214
	Energy 298.15K		201
	Atomization Enthalpy 298.15K	x	195	x
	Atomization Enthalpy 0K	x	197	x
	Entropy (298.15K)	x	186	x
	Entropy at any temperature		186
	Integrated Heat Capacity	x	185	x
	Heat Capacity (Cp)	x	185	x
	Nuclear Repulsion Energy		154
	HOMO-LUMO Energies		158
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	165
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	170	x
	Rotational Constants	x	174	x
	Point Group		175
Vibrations	Vibrational Frequencies	x	178	x
	Vibrational Intensities		177
	Zero-point energies	x	178	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		146
	Dipole	x	146	x
	Quadrupole		115
	Polarizability		112
Other results	Spin		0
	Number of basis functions		28
	Diagnostics		5
	Conformations		1