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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	-1194.504094
Energy at 298.15K	-1194.504544
HF Energy	-1194.504094
Nuclear repulsion energy	182.085890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	714	676	152.54
2	A₁	625	591	2.40
3	A₁	264	250	2.61

Atom	y (Å)	z (Å)
S1	0.000	0.673
S2	1.639	-0.336
S3	-1.639	-0.336

	S1	S2	S3
S1		1.9248	1.9248
S2	1.9248		3.2785
S3	1.9248	3.2785

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

using model chemistry: M06-2X/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	-1194.508099
Energy at 298.15K	-1194.508629
HF Energy	-1194.508099
Nuclear repulsion energy	194.449235

Number	Element	Mulliken
1	S	0.253
2	S	-0.127
3	S	-0.127

	x	y	z	Total
	0.000	0.000	0.810	0.810
CHELPG
AIM
ESP

<r²>	121.297
(<r²>)^1/2	11.013

	S1	S2	S3
S1		2.0900	2.0900
S2	2.0900		2.0900
S3	2.0900	2.0900

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

using model chemistry: M06-2X/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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