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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ

	hartrees
Energy at 0K	-796.359770
Energy at 298.15K	-796.359705
HF Energy	-796.359770
Nuclear repulsion energy	70.875414

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.956
S2	0.000	0.000	-0.956

	S1	S2
S1		1.9114
S2	1.9114

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.000
2	S	0.000

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ)

	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
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-796.280873
Energy at 298.15K	-796.280805
HF Energy	-796.280873
Nuclear repulsion energy	71.155863

<r²>	44.877
(<r²>)^1/2	6.699

	S1	S2
S1		1.8951
S2	1.8951

<r²>	45.034
(<r²>)^1/2	6.711

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Σ)

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

State 1 (³Σ_g)

State 2 (¹Σ)