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	hartrees
Energy at 0K	-795.471469
Energy at 298.15K
HF Energy	-795.105974
Nuclear repulsion energy	71.643019

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.945
S2	0.000	0.000	-0.945

	S1	S2
S1		1.8909
S2	1.8909

All results from a given calculation for S₂ (Sulfur diatomic)

using model chemistry: CCSD/aug-cc-pVQZ

States and conformations

	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 results from a given calculation for S2 (Sulfur diatomic)

using model chemistry: CCSD/aug-cc-pVQZ

States and conformations

All results from a given calculation for S₂ (Sulfur diatomic)