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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	-1194.417596
Energy at 298.15K	-1194.418037
HF Energy	-1194.417596
Nuclear repulsion energy	182.201480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	712	684	127.54
2	A₁	615	591	2.29
3	A₁	265	254	1.26

Atom	y (Å)	z (Å)
S1	0.000	0.658
S2	1.647	-0.329
S3	-1.647	-0.329

	S1	S2	S3
S1		1.9205	1.9205
S2	1.9205		3.2941
S3	1.9205	3.2941

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-1194.409610
Energy at 298.15K	-1194.410146
HF Energy	-1194.409610
Nuclear repulsion energy	195.480423

Number	Element	Mulliken
1	S	0.239
2	S	-0.119
3	S	-0.119

	x	y	z	Total
	0.000	0.000	0.577	0.577
CHELPG
AIM
ESP

<r²>	120.994
(<r²>)^1/2	11.000

	S1	S2	S3
S1		2.0790	2.0790
S2	2.0790		2.0790
S3	2.0790	2.0790

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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