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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	D3H	¹A₁^'

	hartrees
Energy at 0K	-1193.273895
Energy at 298.15K	-1193.274356
HF Energy	-1192.601142
Nuclear repulsion energy	182.812333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	729	693	122.19
2	A₁	624	593	1.31
3	A₁	266	253	0.89

Atom	y (Å)	z (Å)
S1	0.000	0.665
S2	1.636	-0.333
S3	-1.636	-0.333

	S1	S2	S3
S1		1.9161	1.9161
S2	1.9161		3.2715
S3	1.9161	3.2715

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

using model chemistry: CCSD=FULL/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	-1193.273965
Energy at 298.15K	-1193.274502
HF Energy	-1192.613087
Nuclear repulsion energy	195.326701

	S1	S2	S3
S1		2.0807	2.0807
S2	2.0807		2.0807
S3	2.0807	2.0807

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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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