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

All data (experiment and calculated) in the CCCBDB for C₂H₅Br (Ethyl bromide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		177
	Energy 298.15K		161
	Atomization Enthalpy 298.15K	x	155	x
	Atomization Enthalpy 0K		157
	Entropy (298.15K)		142
	Entropy at any temperature		142
	Integrated Heat Capacity		142
	Heat Capacity (Cp)		142
	Nuclear Repulsion Energy		157
	HOMO-LUMO Energies		152
	Barriers to Internal Rotation		14
Geometries	Cartesians		155
	Internal Coordinates	x	155	x
	Products of moments of inertia		153
	Rotational Constants		157
	Point Group		158
Vibrations	Vibrational Frequencies	x	154	x
	Vibrational Intensities		149
	Zero-point energies	x	154	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		101
	Dipole		100
	Quadrupole		100
	Polarizability		101
Other results	Spin		0
	Number of basis functions		8
	Diagnostics		5
	Conformations		1