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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	-791.221195
Energy at 298.15K	-791.221023
HF Energy	-791.100780
Nuclear repulsion energy	64.496285

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.050
S2	0.000	0.000	-1.050

	S1	S2
S1		2.1004
S2	2.1004

	hartrees
Energy at 0K	-791.190171
Energy at 298.15K	-791.189977
Nuclear repulsion energy	63.772194

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

using model chemistry: CISD/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		2.1243
S2	2.1243

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

using model chemistry: CISD/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)