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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	-1192.879900
Energy at 298.15K	-1192.880361
HF Energy	-1192.471417
Nuclear repulsion energy	181.359438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	756	709	39.41
2	A₁	612	574	0.81
3	A₁	270	253	2.76

Atom	y (Å)	z (Å)
S1	0.000	0.675
S2	1.646	-0.337
S3	-1.646	-0.337

	S1	S2	S3
S1		1.9323	1.9323
S2	1.9323		3.2925
S3	1.9323	3.2925

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

using model chemistry: CCD/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	-1192.875659
Energy at 298.15K	-1192.876164
HF Energy	-1192.483761
Nuclear repulsion energy	194.158915

	S1	S2	S3
S1		2.0932	2.0932
S2	2.0932		2.0932
S3	2.0932	2.0932

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

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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