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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	-1194.145559
Energy at 298.15K	-1194.145981
HF Energy	-1194.145559
Nuclear repulsion energy	181.400008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	682	654	139.01
2	A₁	598	573	2.60
3	A₁	269	258	2.86

Atom	y (Å)	z (Å)
S1	0.000	0.663
S2	1.653	-0.331
S3	-1.653	-0.331

	S1	S2	S3
S1		1.9293	1.9293
S2	1.9293		3.3069
S3	1.9293	3.3069

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

using model chemistry: PBE1PBE/6-311G*

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	-1194.138818
Energy at 298.15K	-1194.139326
HF Energy	-1194.138818
Nuclear repulsion energy	194.148154

Number	Element	Mulliken
1	S	0.254
2	S	-0.127
3	S	-0.127

	x	y	z	Total
	0.000	0.000	0.680	0.680
CHELPG
AIM
ESP

<r²>	122.876
(<r²>)^1/2	11.085

	S1	S2	S3
S1		2.0933	2.0933
S2	2.0933		2.0933
S3	2.0933	2.0933

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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