Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All data (experiment and calculated) in the CCCBDB for CH₃NC (methyl isocyanide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		310
	Energy 298.15K		298
	Atomization Enthalpy 298.15K	x	201	x
	Atomization Enthalpy 0K		201
	Entropy (298.15K)		181
	Entropy at any temperature		181
	Integrated Heat Capacity		181
	Heat Capacity (Cp)		181
	Nuclear Repulsion Energy		275
	HOMO-LUMO Energies		278
	Barriers to Internal Rotation		0
Geometries	Cartesians		265
	Internal Coordinates	x	264	x
	Products of moments of inertia		275
	Rotational Constants		279
	Point Group		280
Vibrations	Vibrational Frequencies	fun.	275	x
	Vibrational Intensities		287
	Zero-point energies	x	275	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		178
	Dipole	x	202	x
	Quadrupole	x	188	x
	Polarizability		187
Other results	Spin		0
	Number of basis functions		8
	Conformations		1