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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	-1194.630666
Energy at 298.15K	-1194.630989
HF Energy	-1194.630666
Nuclear repulsion energy	177.858871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	612	610	112.58
2	A₁	545	543	1.06
3	A₁	242	242	0.43

Atom	y (Å)	z (Å)
S1	0.000	0.672
S2	1.689	-0.336
S3	-1.689	-0.336

	S1	S2	S3
S1		1.9668	1.9668
S2	1.9668		3.3779
S3	1.9668	3.3779

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

using model chemistry: BLYP/aug-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	-1194.610326
Energy at 298.15K	-1194.610723
HF Energy	-1194.610326
Nuclear repulsion energy	190.517050

Number	Element	Mulliken
1	S	0.307
2	S	-0.153
3	S	-0.153

	x	y	z	Total
	0.000	0.000	0.526	0.526
CHELPG
AIM
ESP

<r²>	126.453
(<r²>)^1/2	11.245

	S1	S2	S3
S1		2.1332	2.1332
S2	2.1332		2.1332
S3	2.1332	2.1332

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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