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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	-1194.083027
Energy at 298.15K
HF Energy	-1193.933845
Nuclear repulsion energy	179.047337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	657	657	65.03
2	A₁	566	566	0.99
3	A₁	257	257	2.26

Atom	y (Å)	z (Å)
S1	0.000	0.669
S2	1.677	-0.334
S3	-1.677	-0.334

	S1	S2	S3
S1		1.9540	1.9540
S2	1.9540		3.3540
S3	1.9540	3.3540

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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	-1194.064941
Energy at 298.15K
HF Energy	-1193.932421
Nuclear repulsion energy	193.250796

	S1	S2	S3
S1		2.1030	2.1030
S2	2.1030		2.1030
S3	2.1030	2.1030

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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