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 C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		497
	Energy 298.15K		427
	Atomization Enthalpy 298.15K	x	10	x
	Atomization Enthalpy 0K		10
	Entropy (298.15K)		11
	Entropy at any temperature		11
	Integrated Heat Capacity		11
	Heat Capacity (Cp)	x	11	x
	Nuclear Repulsion Energy		485
	HOMO-LUMO Energies		446
	Barriers to Internal Rotation		0
Geometries	Cartesians		472
	Internal Coordinates		472
	Products of moments of inertia	x	465	x
	Rotational Constants	x	473	x
	Point Group		484
Vibrations	Vibrational Frequencies	fun.	447	x
	Vibrational Intensities		465
	Zero-point energies		447
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		30
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		305
	Dipole		413
	Quadrupole		338
	Polarizability		358
Other results	Spin		0
	Number of basis functions		30
	Conformations		1