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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	-1194.149866
Energy at 298.15K	-1194.150300
HF Energy	-1194.149866
Nuclear repulsion energy	181.042752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	695	666	131.72
2	A₁	609	584	2.42
3	A₁	266	255	2.26

Atom	y (Å)	z (Å)
S1	0.000	0.668
S2	1.654	-0.334
S3	-1.654	-0.334

	S1	S2	S3
S1		1.9339	1.9339
S2	1.9339		3.3088
S3	1.9339	3.3088

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

using model chemistry: PBE1PBE/TZVP

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	-1194.144556
Energy at 298.15K	-1194.145089
HF Energy	-1194.144556
Nuclear repulsion energy	194.229162

Number	Element	Mulliken
1	S	0.240
2	S	-0.120
3	S	-0.120

	x	y	z	Total
	0.000	0.000	0.712	0.712
CHELPG
AIM
ESP

<r²>	122.584
(<r²>)^1/2	11.072

	S1	S2	S3
S1		2.0924	2.0924
S2	2.0924		2.0924
S3	2.0924	2.0924

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

using model chemistry: PBE1PBE/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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