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

All data (experiment and calculated) in the CCCBDB for CH₂NN (diazomethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		238
	Energy 298.15K		220
	Atomization Enthalpy 298.15K	x	197	x
	Atomization Enthalpy 0K	x	199	x
	Entropy (298.15K)		204
	Entropy at any temperature		204
	Integrated Heat Capacity		204
	Heat Capacity (Cp)		204
	Nuclear Repulsion Energy		233
	HOMO-LUMO Energies		228
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	219
	Internal Coordinates	x	219	x
	Products of moments of inertia	x	227	x
	Rotational Constants	x	233	x
	Point Group		234
Vibrations	Vibrational Frequencies	x	231	x
	Vibrational Intensities	x	217	x
	Zero-point energies	x	231	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		134
	Dipole		134
	Quadrupole		134
	Polarizability		135
Other results	Spin		0
	Number of basis functions		30
	Diagnostics		6
	Conformations		1