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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	-1194.249445
Energy at 298.15K	-1194.249895
HF Energy	-1194.249445
Nuclear repulsion energy	182.538788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	713	686	134.70
2	A₁	619	595	1.79
3	A₁	265	255	0.77

Atom	y (Å)	z (Å)
S1	0.000	0.660
S2	1.642	-0.330
S3	-1.642	-0.330

	S1	S2	S3
S1		1.9175	1.9175
S2	1.9175		3.2846
S3	1.9175	3.2846

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

using model chemistry: HSEh1PBE/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	-1194.243644
Energy at 298.15K	-1194.244191
HF Energy	-1194.243644
Nuclear repulsion energy	195.735370

Number	Element	Mulliken
1	S	0.325
2	S	-0.163
3	S	-0.163

	x	y	z	Total
	0.000	0.000	0.509	0.509
CHELPG
AIM
ESP

<r²>	120.803
(<r²>)^1/2	10.991

	S1	S2	S3
S1		2.0763	2.0763
S2	2.0763		2.0763
S3	2.0763	2.0763

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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