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

All data (experiment and calculated) in the CCCBDB for CH₂CHCH₂CH₃ (1-Butene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		214
	Energy 298.15K		10
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K	x	0	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		211
	HOMO-LUMO Energies		207
	Barriers to Internal Rotation		10
Geometries	Cartesians		207
	Internal Coordinates	x	207	x
	Products of moments of inertia	x	197	x
	Rotational Constants	x	204	x
	Point Group		212
Vibrations	Vibrational Frequencies	x	214	x
	Vibrational Intensities		211
	Zero-point energies	x	214	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		129
	Dipole	x	129	x
	Quadrupole		129
	Polarizability		128
Other results	Spin		0
	Number of basis functions		33
	Diagnostics		4
	Conformations		1