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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	-1194.657145
Energy at 298.15K	-1194.657563
HF Energy	-1194.657145
Nuclear repulsion energy	182.003705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	687	687	133.61
2	A₁	595	595	1.82
3	A₁	262	262	0.50

Atom	y (Å)	z (Å)
S1	0.000	0.656
S2	1.651	-0.328
S3	-1.651	-0.328

	S1	S2	S3
S1		1.9219	1.9219
S2	1.9219		3.3021
S3	1.9219	3.3021

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-1194.642475
Energy at 298.15K	-1194.642955
HF Energy	-1194.642475
Nuclear repulsion energy	194.362272

Number	Element	Mulliken
1	S	0.211
2	S	-0.106
3	S	-0.106

	x	y	z	Total
	0.000	0.000	0.471	0.471
CHELPG
AIM
ESP

<r²>	121.747
(<r²>)^1/2	11.034

	S1	S2	S3
S1		2.0910	2.0910
S2	2.0910		2.0910
S3	2.0910	2.0910

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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