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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	-796.410899
Energy at 298.15K	-796.410815
HF Energy	-796.410899
Nuclear repulsion energy	70.056070

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.967
S2	0.000	0.000	-0.967

	S1	S2
S1		1.9337
S2	1.9337

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: B3LYP/aug-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-796.374628
Energy at 298.15K	-796.374542
Nuclear repulsion energy	69.999282

<r²>	45.843
(<r²>)^1/2	6.771

	S1	S2
S1		1.9353
S2	1.9353

<r²>	46.020
(<r²>)^1/2	6.784

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

using model chemistry: B3LYP/aug-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)