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

All data (experiment and calculated) in the CCCBDB for CH₃Br (methyl bromide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		220
	Energy 298.15K		207
	Atomization Enthalpy 298.15K	x	197	x
	Atomization Enthalpy 0K	x	197	x
	Entropy (298.15K)	x	187	x
	Entropy at any temperature		187
	Integrated Heat Capacity	x	187	x
	Heat Capacity (Cp)	x	187	x
	Nuclear Repulsion Energy		196
	HOMO-LUMO Energies		194
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	196
	Internal Coordinates	x	196	x
	Products of moments of inertia	x	195	x
	Rotational Constants	x	196	x
	Point Group		197
Vibrations	Vibrational Frequencies	x	197	x
	Vibrational Intensities		193
	Zero-point energies	x	197	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		128
	Dipole		128
	Quadrupole	x	125	x
	Polarizability	x	129	x
Other results	Spin		0
	Number of basis functions		24
	Diagnostics		6
	Conformations		1