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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	-1188.541554
Energy at 298.15K
HF Energy	-1188.388817
Nuclear repulsion energy	180.616098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	669	669	65.55
2	A₁	577	577	1.17
3	A₁	263	263	2.34

Atom	y (Å)	z (Å)
S1	0.000	0.663
S2	1.662	-0.332
S3	-1.662	-0.332

	S1	S2	S3
S1		1.9371	1.9371
S2	1.9371		3.3243
S3	1.9371	3.3243

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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	-1188.519085
Energy at 298.15K
HF Energy	-1188.382078
Nuclear repulsion energy	194.009852

	S1	S2	S3
S1		2.0948	2.0948
S2	2.0948		2.0948
S3	2.0948	2.0948

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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