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

	hartrees
Energy at 0K	-1180.939029
Energy at 298.15K	-1180.939397
HF Energy	-1180.939029
Nuclear repulsion energy	177.213481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	745	658	11.87
2	A₁	665	587	0.01
3	A₁	256	226	3.73

Atom	y (Å)	z (Å)
S1	0.000	0.733
S2	1.656	-0.366
S3	-1.656	-0.366

	S1	S2	S3
S1		1.9876	1.9876
S2	1.9876		3.3122
S3	1.9876	3.3122

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

using model chemistry: HSEh1PBE/STO-3G

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	-1180.974284
Energy at 298.15K	-1180.974883
HF Energy	-1180.974284
Nuclear repulsion energy	191.711257

Number	Element	Mulliken
1	S	0.146
2	S	-0.073
3	S	-0.073

	x	y	z	Total
	0.000	0.000	0.656	0.656
CHELPG
AIM
ESP

<r²>	121.530
(<r²>)^1/2	11.024

	S1	S2	S3
S1		2.1199	2.1199
S2	2.1199		2.1199
S3	2.1199	2.1199

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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