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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	-1194.420220
Energy at 298.15K	-1194.420672
HF Energy	-1194.420220
Nuclear repulsion energy	182.349450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	725	689	135.86
2	A₁	625	594	2.26
3	A₁	267	253	3.17

Atom	y (Å)	z (Å)
S1	0.000	0.666
S2	1.641	-0.333
S3	-1.641	-0.333

	S1	S2	S3
S1		1.9207	1.9207
S2	1.9207		3.2813
S3	1.9207	3.2813

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

using model chemistry: M06-2X/6-31G**

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	-1194.420502
Energy at 298.15K	-1194.421038
HF Energy	-1194.420502
Nuclear repulsion energy	195.271883

Number	Element	Mulliken
1	S	0.219
2	S	-0.109
3	S	-0.109

	x	y	z	Total
	0.000	0.000	0.809	0.809
CHELPG
AIM
ESP

<r²>	121.306
(<r²>)^1/2	11.014

	S1	S2	S3
S1		2.0812	2.0812
S2	2.0812		2.0812
S3	2.0812	2.0812

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

using model chemistry: M06-2X/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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