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

All data (experiment and calculated) in the CCCBDB for BF₃ (Borane, trifluoro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		269
	Energy 298.15K		254
	Atomization Enthalpy 298.15K	x	245	x
	Atomization Enthalpy 0K	x	250	x
	Entropy (298.15K)	x	213	x
	Entropy at any temperature		213
	Integrated Heat Capacity	x	213	x
	Heat Capacity (Cp)	x	213	x
	Nuclear Repulsion Energy		225
	HOMO-LUMO Energies		199
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	192
	Internal Coordinates	x	192	x
	Products of moments of inertia		212
	Rotational Constants		215
	Point Group		216
Vibrations	Vibrational Frequencies	x	212	x
	Vibrational Intensities		194
	Zero-point energies	x	212	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		158
	Dipole	x	154	x
	Quadrupole	x	153	x
	Polarizability		135
Other results	Spin		4
	Number of basis functions		34
	Diagnostics		5
	Conformations		1