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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	-796.364473
Energy at 298.15K	-796.364388
HF Energy	-796.364473
Nuclear repulsion energy	70.557275

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.952
S2	0.000	0.000	-0.952

	S1	S2
S1		1.9042
S2	1.9042

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: TPSSh/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	-796.326177
Energy at 298.15K	-796.326090
HF Energy	-796.326177
Nuclear repulsion energy	70.464195

<r²>	45.443
(<r²>)^1/2	6.741

	S1	S2
S1		1.9056
S2	1.9056

<r²>	45.630
(<r²>)^1/2	6.755

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

using model chemistry: TPSSh/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)