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 LiCN (lithium cyanide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		1567
	Energy 298.15K		1376
	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		1575
	HOMO-LUMO Energies		1257
	Barriers to Internal Rotation		0
Geometries	Cartesians		1531
	Internal Coordinates		1528
	Products of moments of inertia		1451
	Rotational Constants		1473
	Point Group		1584
Vibrations	Vibrational Frequencies		1464
	Vibrational Intensities		1257
	Zero-point energies		1464
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		15
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		908
	Dipole		1160
	Quadrupole		991
	Polarizability		951
Other results	Spin		0
	Number of basis functions		96
	Conformations		3	x