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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	-796.346595
Energy at 298.15K	-796.346494
HF Energy	-796.346595
Nuclear repulsion energy	69.862589

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.970
S2	0.000	0.000	-0.970

	S1	S2
S1		1.9391
S2	1.9391

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: BLYP/6-31G(2df,p)

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-796.311926
Energy at 298.15K	-796.311823
Nuclear repulsion energy	69.756837

<r²>	45.746
(<r²>)^1/2	6.764

	S1	S2
S1		1.9420
S2	1.9420

<r²>	45.895
(<r²>)^1/2	6.775

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

using model chemistry: BLYP/6-31G(2df,p)

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)