Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for CH₃NO (nitrosomethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		463
	Energy 298.15K		439
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		464
	HOMO-LUMO Energies		415
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	464
	Internal Coordinates	x	464	x
	Products of moments of inertia	x	456	x
	Rotational Constants	x	464	x
	Point Group		465
Vibrations	Vibrational Frequencies	fun.	460	x
	Vibrational Intensities		420
	Zero-point energies		460
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		268
	Dipole	x	378	x
	Quadrupole		297
	Polarizability		322
Other results	Spin		0
	Number of basis functions		31
	Conformations		1