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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	-1193.254908
Energy at 298.15K	-1193.255367
HF Energy	-1192.598629
Nuclear repulsion energy	182.493598

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	727	689	113.18
2	A₁	621	589	1.63
3	A₁	267	253	1.30

Atom	y (Å)	z (Å)
S1	0.000	0.668
S2	1.638	-0.334
S3	-1.638	-0.334

	S1	S2	S3
S1		1.9197	1.9197
S2	1.9197		3.2757
S3	1.9197	3.2757

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

using model chemistry: CCSD=FULL/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	-1193.255864
Energy at 298.15K	-1193.256400
HF Energy	-1192.611135
Nuclear repulsion energy	194.957142

	S1	S2	S3
S1		2.0846	2.0846
S2	2.0846		2.0846
S3	2.0846	2.0846

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

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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