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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	-1193.180407
Energy at 298.15K	-1193.180792
HF Energy	-1192.582476
Nuclear repulsion energy	181.357819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	B₂	670	670
2	A₁	579	579
3	A₁	252	252

Atom	y (Å)	z (Å)
S1	0.000	0.668
S2	1.650	-0.334
S3	-1.650	-0.334

	S1	S2	S3
S1		1.9309	1.9309
S2	1.9309		3.3005
S3	1.9309	3.3005

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

using model chemistry: QCISD(T)/Def2TZVPP

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	-1193.170860
Energy at 298.15K	-1193.171343
HF Energy	-1192.593735
Nuclear repulsion energy	194.350089

	S1	S2	S3
S1		2.0909	2.0909
S2	2.0909		2.0909
S3	2.0909	2.0909

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

using model chemistry: QCISD(T)/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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