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 C₆H₅CN (phenyl cyanide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		222
	Energy 298.15K		214
	Atomization Enthalpy 298.15K	x	162	x
	Atomization Enthalpy 0K		160
	Entropy (298.15K)		164
	Entropy at any temperature		164
	Integrated Heat Capacity		164
	Heat Capacity (Cp)		164
	Nuclear Repulsion Energy		212
	HOMO-LUMO Energies		215
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	207
	Internal Coordinates	x	206	x
	Products of moments of inertia	x	211	x
	Rotational Constants	x	214	x
	Point Group		216
Vibrations	Vibrational Frequencies	fun.	212	x
	Vibrational Intensities		215
	Zero-point energies	x	212	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		4
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		151
	Dipole	x	151	x
	Quadrupole		151
	Polarizability	x	153	x
Other results	Spin		0
	Number of basis functions		8
	Conformations		1