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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	no	D*H	¹Σ

	hartrees
Energy at 0K	-796.174824
Energy at 298.15K
HF Energy	-796.046834
Nuclear repulsion energy	70.839963

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

	S1	S2
S1		1.9123
S2	1.9123

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: B2PLYP=FULLultrafine/cc-pVTZ

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	-796.140455
Energy at 298.15K
HF Energy	-796.003953
Nuclear repulsion energy	70.542931

<r²>	45.047
(<r²>)^1/2	6.712

	S1	S2
S1		1.9204
S2	1.9204

<r²>	45.374
(<r²>)^1/2	6.736

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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)