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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	-791.230006
Energy at 298.15K	-791.229818
HF Energy	-791.099583
Nuclear repulsion energy	63.911446

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.060
S2	0.000	0.000	-1.060

	S1	S2
S1		2.1196
S2	2.1196

	hartrees
Energy at 0K	-791.203227
Energy at 298.15K	-791.202992
Nuclear repulsion energy	62.627778

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

using model chemistry: QCISD/3-21G

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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	S1	S2
S1		2.1631
S2	2.1631

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

using model chemistry: QCISD/3-21G

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)