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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	D3H	¹A₁^'

	hartrees
Energy at 0K	-1194.118883
Energy at 298.15K	-1194.119262
HF Energy	-1194.118883
Nuclear repulsion energy	179.718007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	656	651	112.22
2	A₁	577	573	1.70
3	A₁	251	249	0.72

Atom	y (Å)	z (Å)
S1	0.000	0.666
S2	1.671	-0.333
S3	-1.671	-0.333

	S1	S2	S3
S1		1.9468	1.9468
S2	1.9468		3.3412
S3	1.9468	3.3412

All results from a given calculation for S₃ (Sulfur trimer)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

	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	-1194.103662
Energy at 298.15K	-1194.104147
HF Energy	-1194.103662
Nuclear repulsion energy	193.461560

Number	Element	Mulliken
1	S	0.218
2	S	-0.109
3	S	-0.109

	x	y	z	Total
	0.000	0.000	0.516	0.516
CHELPG
AIM
ESP

<r²>	123.883
(<r²>)^1/2	11.130

	S1	S2	S3
S1		2.1007	2.1007
S2	2.1007		2.1007
S3	2.1007	2.1007

All results from a given calculation for S3 (Sulfur trimer)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

All results from a given calculation for S₃ (Sulfur trimer)