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 CN^- (cyanide anion)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		514
	Energy 298.15K		501
	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		505
	HOMO-LUMO Energies		441
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	492
	Internal Coordinates	x	492	x
	Products of moments of inertia		497
	Rotational Constants		506
	Point Group		509
Vibrations	Vibrational Frequencies	fun.	506	x
	Vibrational Intensities		642
	Zero-point energies	x	506	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		288
	Dipole		314
	Quadrupole		280
	Polarizability		349
Other results	Spin		6
	Number of basis functions		45
	Conformations		1