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

All data (experiment and calculated) in the CCCBDB for C₄H₆ (1-Methylcyclopropene)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		231
	Energy 298.15K		222
	Atomization Enthalpy 298.15K	x	215	x
	Atomization Enthalpy 0K	x	216	x
	Entropy (298.15K)	x	184	x
	Entropy at any temperature		184
	Integrated Heat Capacity	x	184	x
	Heat Capacity (Cp)	x	184	x
	Nuclear Repulsion Energy		192
	HOMO-LUMO Energies		185
	Barriers to Internal Rotation		14
Geometries	Cartesians		165
	Internal Coordinates	x	165	x
	Products of moments of inertia	x	179	x
	Rotational Constants	x	183	x
	Point Group		183
Vibrations	Vibrational Frequencies	x	182	x
	Vibrational Intensities		181
	Zero-point energies		182
	Vibrational scaling factors
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		156
	Dipole	x	154	x
	Quadrupole		150
	Polarizability		132
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1