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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	-1194.606938
Energy at 298.15K	-1194.607321
HF Energy	-1194.606938
Nuclear repulsion energy	178.689322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	659	639	101.88
2	A₁	580	563	1.43
3	A₁	253	246	1.54

Atom	y (Å)	z (Å)
S1	0.000	0.678
S2	1.675	-0.339
S3	-1.675	-0.339

	S1	S2	S3
S1		1.9596	1.9596
S2	1.9596		3.3507
S3	1.9596	3.3507

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

using model chemistry: B3LYP/cc-pVDZ

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	-1194.595267
Energy at 298.15K	-1194.595724
HF Energy	-1194.595267
Nuclear repulsion energy	191.088558

Number	Element	Mulliken
1	S	0.227
2	S	-0.114
3	S	-0.114

	x	y	z	Total
	0.000	0.000	0.708	0.708
CHELPG
AIM
ESP

<r²>	124.840
(<r²>)^1/2	11.173

	S1	S2	S3
S1		2.1268	2.1268
S2	2.1268		2.1268
S3	2.1268	2.1268

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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