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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	-1194.001054
Energy at 298.15K	-1194.001408
HF Energy	-1194.001054
Nuclear repulsion energy	178.212544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	641	633	104.70
2	A₁	563	555	1.84
3	A₁	250	247	1.88

Atom	y (Å)	z (Å)
S1	0.000	0.664
S2	1.690	-0.332
S3	-1.690	-0.332

	S1	S2	S3
S1		1.9616	1.9616
S2	1.9616		3.3793
S3	1.9616	3.3793

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

using model chemistry: PBEPBEultrafine/6-31G**

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	-1193.979410
Energy at 298.15K	-1193.979867
HF Energy	-1193.979410
Nuclear repulsion energy	192.256404

Number	Element	Mulliken
1	S	0.161
2	S	-0.081
3	S	-0.081

	x	y	z	Total
	0.000	0.000	0.621	0.621
CHELPG
AIM
ESP

<r²>	126.291
(<r²>)^1/2	11.238

	S1	S2	S3
S1		2.1139	2.1139
S2	2.1139		2.1139
S3	2.1139	2.1139

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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