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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	-1194.540398
Energy at 298.15K	-1194.540615
HF Energy	-1194.540398
Nuclear repulsion energy	168.626964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	562	536	50.22
2	A₁	505	482	0.32
3	A₁	215	205	2.12

Atom	y (Å)	z (Å)
S1	0.000	0.736
S2	1.764	-0.368
S3	-1.764	-0.368

	S1	S2	S3
S1		2.0807	2.0807
S2	2.0807		3.5270
S3	2.0807	3.5270

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

using model chemistry: B1B95/6-31G

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	-1194.533971
Energy at 298.15K	-1194.534282
HF Energy	-1194.533971
Nuclear repulsion energy	179.275031

Number	Element	Mulliken
1	S	0.095
2	S	-0.048
3	S	-0.048

	x	y	z	Total
	0.000	0.000	0.682	0.682
CHELPG
AIM
ESP

<r²>	137.674
(<r²>)^1/2	11.733

	S1	S2	S3
S1		2.2670	2.2670
S2	2.2670		2.2670
S3	2.2670	2.2670

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

using model chemistry: B1B95/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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