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 CH₃NO₂ (Methane, nitro-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		611
	Energy 298.15K		86
	Atomization Enthalpy 298.15K	x	52	x
	Atomization Enthalpy 0K	x	52	x
	Entropy (298.15K)	x	23	x
	Entropy at any temperature		23
	Integrated Heat Capacity	x	23	x
	Heat Capacity (Cp)		23
	Nuclear Repulsion Energy		576
	HOMO-LUMO Energies		516
	Barriers to Internal Rotation		225
Geometries	Cartesians	x	558
	Internal Coordinates	x	558	x
	Products of moments of inertia	x	557	x
	Rotational Constants	x	566	x
	Point Group		568
Vibrations	Vibrational Frequencies	fun.	554	x
	Vibrational Intensities		673
	Zero-point energies		554
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		37
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		351
	Dipole	x	457	x
	Quadrupole		387
	Polarizability	x	402	x
Other results	Spin		0
	Number of basis functions		33
	Conformations		2	x