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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	-794.935980
Energy at 298.15K	-794.935867
HF Energy	-794.935980
Nuclear repulsion energy	67.164281

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	1.008
S2	0.000	0.000	-1.008

	S1	S2
S1		2.0170
S2	2.0170

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: HF/SDD

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	-794.886117
Energy at 298.15K	-794.886001
Nuclear repulsion energy	67.076279

<r²>	49.137
(<r²>)^1/2	7.010

	S1	S2
S1		2.0196
S2	2.0196

<r²>	49.268
(<r²>)^1/2	7.019

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

using model chemistry: HF/SDD

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)