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

All data (experiment and calculated) in the CCCBDB for CH₃NO₂ (Methane, nitro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		233
	Energy 298.15K		220
	Atomization Enthalpy 298.15K	x	217	x
	Atomization Enthalpy 0K	x	219	x
	Entropy (298.15K)	x	186	x
	Entropy at any temperature		186
	Integrated Heat Capacity	x	186	x
	Heat Capacity (Cp)		186
	Nuclear Repulsion Energy		195
	HOMO-LUMO Energies		190
	Barriers to Internal Rotation		9
Geometries	Cartesians	x	165
	Internal Coordinates	x	165	x
	Products of moments of inertia	x	181	x
	Rotational Constants	x	186	x
	Point Group		186
Vibrations	Vibrational Frequencies	x	183	x
	Vibrational Intensities		180
	Zero-point energies		183
	Vibrational scaling factors
	Anharmonic frequencies and constants		2
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		156
	Dipole	x	152	x
	Quadrupole		148
	Polarizability		165
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1