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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	-1188.869920
Energy at 298.15K	-1188.870398
HF Energy	-1188.869920
Nuclear repulsion energy	183.701287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	749	710	131.43
2	A₁	647	613	2.35
3	A₁	271	256	3.02

Atom	y (Å)	z (Å)
S1	0.000	0.662
S2	1.628	-0.331
S3	-1.628	-0.331

	S1	S2	S3
S1		1.9067	1.9067
S2	1.9067		3.2560
S3	1.9067	3.2560

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

using model chemistry: M06-2X/3-21G*

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	-1188.865120
Energy at 298.15K	-1188.865646
HF Energy	-1188.865120
Nuclear repulsion energy	196.254991

Number	Element	Mulliken
1	S	0.208
2	S	-0.104
3	S	-0.104

	x	y	z	Total
	0.000	0.000	0.782	0.782
CHELPG
AIM
ESP

<r²>	119.872
(<r²>)^1/2	10.949

	S1	S2	S3
S1		2.0708	2.0708
S2	2.0708		2.0708
S3	2.0708	2.0708

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

using model chemistry: M06-2X/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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