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

All data (experiment and calculated) in the CCCBDB for CH (Methylidyne)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		536
	Energy 298.15K		308
	Atomization Enthalpy 298.15K	x	292	x
	Atomization Enthalpy 0K	x	298	x
	Entropy (298.15K)	x	253	x
	Entropy at any temperature		253
	Integrated Heat Capacity	x	253	x
	Heat Capacity (Cp)	x	253	x
	Nuclear Repulsion Energy		489
	HOMO-LUMO Energies		480
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	442
	Internal Coordinates	x	442	x
	Products of moments of inertia	x	456	x
	Rotational Constants	x	467	x
	Point Group		468
Vibrations	Vibrational Frequencies	x	467	x
	Vibrational Intensities		425
	Zero-point energies		467
	Vibrational scaling factors
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	224
Electrostatics	Atom charges		304
	Dipole		285
	Quadrupole		289
	Polarizability		270
Other results	Spin		373
	Number of basis functions		32
	Diagnostics		6
	Conformations		1