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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	-791.233737
Energy at 298.15K	-791.233528
HF Energy	-791.098136
Nuclear repulsion energy	63.326745

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.070
S2	0.000	0.000	-1.070

	S1	S2
S1		2.1393
S2	2.1393

	hartrees
Energy at 0K	-791.206977
Energy at 298.15K	-791.206733
Nuclear repulsion energy	62.163221

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

using model chemistry: MP4/3-21G

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		2.1794
S2	2.1794

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

using model chemistry: MP4/3-21G

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)