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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	-1194.580308
Energy at 298.15K	-1194.580786
HF Energy	-1194.580308
Nuclear repulsion energy	184.455593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	735	702	155.75
2	A₁	634	605	3.50
3	A₁	277	265	1.29

Atom	y (Å)	z (Å)
S1	0.000	0.656
S2	1.623	-0.328
S3	-1.623	-0.328

	S1	S2	S3
S1		1.8983	1.8983
S2	1.8983		3.2465
S3	1.8983	3.2465

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

using model chemistry: wB97X-D/Def2TZVPP

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	-1194.576601
Energy at 298.15K	-1194.577131
HF Energy	-1194.576601
Nuclear repulsion energy	195.973553

Number	Element	Mulliken
1	S	0.260
2	S	-0.130
3	S	-0.130

	x	y	z	Total
	0.000	0.000	0.573	0.573
CHELPG
AIM
ESP

<r²>	118.452
(<r²>)^1/2	10.884

	S1	S2	S3
S1		2.0738	2.0738
S2	2.0738		2.0738
S3	2.0738	2.0738

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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