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

All data (experiment and calculated) in the CCCBDB for C₂H (Ethynyl radical)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		281
	Energy 298.15K		263
	Atomization Enthalpy 298.15K	x	261	x
	Atomization Enthalpy 0K	x	267	x
	Entropy (298.15K)	x	224	x
	Entropy at any temperature		224
	Integrated Heat Capacity	x	224	x
	Heat Capacity (Cp)	x	222	x
	Nuclear Repulsion Energy		229
	HOMO-LUMO Energies		218
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	190
	Internal Coordinates	x	190	x
	Products of moments of inertia	x	204	x
	Rotational Constants	x	208	x
	Point Group		216
Vibrations	Vibrational Frequencies	x	211	x
	Vibrational Intensities		197
	Zero-point energies	x	211	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		178
	Dipole		157
	Quadrupole		165
	Polarizability		141
Other results	Spin		165
	Number of basis functions		32
	Diagnostics		6
	Conformations		1