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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	-1193.166791
Energy at 298.15K	-1193.167226
HF Energy	-1192.600417
Nuclear repulsion energy	181.905284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	609	586	1.17
2	A₁	263	253	0.84
3	B₂	698	671	139.65

Atom	y (Å)	z (Å)
S1	0.000	0.669
S2	1.644	-0.334
S3	-1.644	-0.334

	S1	S2	S3
S1		1.9257	1.9257
S2	1.9257		3.2873
S3	1.9257	3.2873

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

using model chemistry: QCISD/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	-1193.165528
Energy at 298.15K	-1193.166044
HF Energy	-1192.612682
Nuclear repulsion energy	194.317026

	S1	S2	S3
S1		2.0915	2.0915
S2	2.0915		2.0915
S3	2.0915	2.0915

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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