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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	-1194.198376
Energy at 298.15K	-1194.198832
HF Energy	-1194.198376
Nuclear repulsion energy	182.713064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	719	691	136.11
2	A₁	623	599	1.84
3	A₁	266	256	0.79

Atom	y (Å)	z (Å)
S1	0.000	0.660
S2	1.640	-0.330
S3	-1.640	-0.330

	S1	S2	S3
S1		1.9158	1.9158
S2	1.9158		3.2809
S3	1.9158	3.2809

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

using model chemistry: PBE1PBE/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	-1194.193586
Energy at 298.15K	-1194.194138
HF Energy	-1194.193586
Nuclear repulsion energy	195.854786

Number	Element	Mulliken
1	S	0.323
2	S	-0.162
3	S	-0.162

	x	y	z	Total
	0.000	0.000	0.509	0.509
CHELPG
AIM
ESP

<r²>	120.590
(<r²>)^1/2	10.981

	S1	S2	S3
S1		2.0750	2.0750
S2	2.0750		2.0750
S3	2.0750	2.0750

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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