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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	-1194.466580
Energy at 298.15K	-1194.466683
HF Energy	-1194.466580
Nuclear repulsion energy	165.053480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	488	488	51.47
2	A₁	458	458	0.36
3	A₁	199	199	1.42

Atom	y (Å)	z (Å)
S1	0.000	0.748
S2	1.805	-0.374
S3	-1.805	-0.374

	S1	S2	S3
S1		2.1247	2.1247
S2	2.1247		3.6092
S3	2.1247	3.6092

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

using model chemistry: B97D3/6-31G

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	-1194.448501
Energy at 298.15K	-1194.448695
HF Energy	-1194.448501
Nuclear repulsion energy	175.248672

Number	Element	Mulliken
1	S	0.092
2	S	-0.046
3	S	-0.046

	x	y	z	Total
	0.000	0.000	0.665	0.665
CHELPG
AIM
ESP

<r²>	142.556
(<r²>)^1/2	11.940

	S1	S2	S3
S1		2.3190	2.3190
S2	2.3190		2.3190
S3	2.3190	2.3190

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

using model chemistry: B97D3/6-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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