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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	-795.318208
Energy at 298.15K	-795.318136
HF Energy	-795.059778
Nuclear repulsion energy	70.393149

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.962
S2	0.000	0.000	-0.962

	S1	S2
S1		1.9245
S2	1.9245

	hartrees
Energy at 0K	-795.287145
Energy at 298.15K	-795.287059
Nuclear repulsion energy	69.848940

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

using model chemistry: CCD/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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	S1	S2
S1		1.9395
S2	1.9395

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

using model chemistry: CCD/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)