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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	-796.365072
Energy at 298.15K	-796.365000
HF Energy	-796.365072
Nuclear repulsion energy	71.012753

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.954
S2	0.000	0.000	-0.954

	S1	S2
S1		1.9077
S2	1.9077

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: mPW1PW91/6-31+G**

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	-796.327045
Energy at 298.15K	-796.326970
Nuclear repulsion energy	70.938841

<r²>	45.065
(<r²>)^1/2	6.713

	S1	S2
S1		1.9097
S2	1.9097

<r²>	45.233
(<r²>)^1/2	6.726

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

using model chemistry: mPW1PW91/6-31+G**

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)