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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	-1193.058686
Energy at 298.15K	-1193.059012
HF Energy	-1192.546355
Nuclear repulsion energy	177.233535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	B₂	616	597
2	A₁	547	531
3	A₁	241	234

Atom	y (Å)	z (Å)
S1	0.000	0.694
S2	1.682	-0.347
S3	-1.682	-0.347

	S1	S2	S3
S1		1.9782	1.9782
S2	1.9782		3.3636
S3	1.9782	3.3636

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

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	-1193.044886
Energy at 298.15K	-1193.045294
HF Energy	-1192.558750
Nuclear repulsion energy	189.644882

	S1	S2	S3
S1		2.1428	2.1428
S2	2.1428		2.1428
S3	2.1428	2.1428

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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