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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	-1194.076337
Energy at 298.15K	-1194.076691
HF Energy	-1194.076337
Nuclear repulsion energy	177.804042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	639	635	112.87
2	A₁	568	564	0.83
3	A₁	243	241	0.45

Atom	y (Å)	z (Å)
S1	0.000	0.677
S2	1.686	-0.338
S3	-1.686	-0.338

	S1	S2	S3
S1		1.9685	1.9685
S2	1.9685		3.3728
S3	1.9685	3.3728

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-1194.058700
Energy at 298.15K	-1194.059163
HF Energy	-1194.058700
Nuclear repulsion energy	191.329122

Number	Element	Mulliken
1	S	0.172
2	S	-0.086
3	S	-0.086

	x	y	z	Total
	0.000	0.000	0.505	0.505
CHELPG
AIM
ESP

<r²>	126.223
(<r²>)^1/2	11.235

	S1	S2	S3
S1		2.1241	2.1241
S2	2.1241		2.1241
S3	2.1241	2.1241

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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