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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	-1194.584896
Energy at 298.15K	-1194.585192
HF Energy	-1194.584896
Nuclear repulsion energy	175.724697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	595	594	107.36
2	A₁	536	535	0.68
3	A₁	234	234	0.42

Atom	y (Å)	z (Å)
S1	0.000	0.685
S2	1.707	-0.342
S3	-1.707	-0.342

	S1	S2	S3
S1		1.9917	1.9917
S2	1.9917		3.4132
S3	1.9917	3.4132

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-1194.563339
Energy at 298.15K	-1194.563719
HF Energy	-1194.563339
Nuclear repulsion energy	188.370707

Number	Element	Mulliken
1	S	0.186
2	S	-0.093
3	S	-0.093

	x	y	z	Total
	0.000	0.000	0.551	0.551
CHELPG
AIM
ESP

<r²>	128.883
(<r²>)^1/2	11.353

	S1	S2	S3
S1		2.1575	2.1575
S2	2.1575		2.1575
S3	2.1575	2.1575

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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