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 CH₃CN^- (acetonitrile anion)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		1177
	Energy 298.15K		46
	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		1189
	HOMO-LUMO Energies		1002
	Barriers to Internal Rotation		0
Geometries	Cartesians		1161
	Internal Coordinates		1161
	Products of moments of inertia		1130
	Rotational Constants		1141
	Point Group		1191
Vibrations	Vibrational Frequencies		1062
	Vibrational Intensities		1062
	Zero-point energies		1062
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		45
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		714
	Dipole		883
	Quadrupole		758
	Polarizability		703
Other results	Spin		1187
	Number of basis functions		79
	Conformations		2	x