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

All data (experiment and calculated) in the CCCBDB for CH₂ClCH₂CH₃ (Propane, 1-chloro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		390
	Energy 298.15K		19
	Atomization Enthalpy 298.15K	x	16	x
	Atomization Enthalpy 0K	x	350	x
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity	x	0	x
	Heat Capacity (Cp)	x	0	x
	Nuclear Repulsion Energy		388
	HOMO-LUMO Energies		388
	Barriers to Internal Rotation		17
Geometries	Cartesians	x	388
	Internal Coordinates	x	0	x
	Products of moments of inertia	x	374	x
	Rotational Constants	x	388	x
	Point Group		389
Vibrations	Vibrational Frequencies		388
	Vibrational Intensities		388
	Zero-point energies		388
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		249
	Dipole	x	249	x
	Quadrupole		249
	Polarizability		250
Other results	Spin		0
	Number of basis functions		32
	Diagnostics		5
	Conformations		2	x