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	hartrees
Energy at 0K	-796.041374
Energy at 298.15K	-796.041286
Nuclear repulsion energy	70.616990

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.959
S2	0.000	0.000	-0.959

	S1	S2
S1		1.9184
S2	1.9184

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	0.000
2	S	0.000

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

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

using model chemistry: PBEPBE/aug-cc-pVQZ

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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<r²>	45.386
(<r²>)^1/2	6.737

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

using model chemistry: PBEPBE/aug-cc-pVQZ

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)