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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	D3H	¹A₁^'

	hartrees
Energy at 0K	-1194.503631
Energy at 298.15K	-1194.504070
HF Energy	-1194.503631
Nuclear repulsion energy	182.478564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	702	702	166.31
2	A₁	615	615	2.63
3	A₁	268	268	3.41

Atom	y (Å)	z (Å)
S1	0.000	0.668
S2	1.638	-0.334
S3	-1.638	-0.334

	S1	S2	S3
S1		1.9199	1.9199
S2	1.9199		3.2754
S3	1.9199	3.2754

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

using model chemistry: M06-2X/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	-1194.506862
Energy at 298.15K	-1194.507370
HF Energy	-1194.506862
Nuclear repulsion energy	194.431288

Number	Element	Mulliken
1	S	0.266
2	S	-0.133
3	S	-0.133

	x	y	z	Total
	0.000	0.000	0.797	0.797
CHELPG
AIM
ESP

<r²>	121.535
(<r²>)^1/2	11.024

	S1	S2	S3
S1		2.0902	2.0902
S2	2.0902		2.0902
S3	2.0902	2.0902

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

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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