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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	-30.331723
Energy at 298.15K	-30.331904
HF Energy	-30.331723
Nuclear repulsion energy	23.262819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	547	529	52.42
2	A₁	493	478	0.44
3	A₁	204	198	2.08

Atom	y (Å)	z (Å)
S1	0.000	0.751
S2	1.798	-0.375
S3	-1.798	-0.375

	S1	S2	S3
S1		2.1210	2.1210
S2	2.1210		3.5951
S3	2.1210	3.5951

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

using model chemistry: B3LYP/CEP-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	-30.324621
Energy at 298.15K	-30.324893
HF Energy	-30.324621
Nuclear repulsion energy	24.826752

Number	Element	Mulliken
1	S	0.119
2	S	-0.060
3	S	-0.060

	x	y	z	Total
	0.000	0.000	0.630	0.630
CHELPG
AIM
ESP

<r²>	67.789
(<r²>)^1/2	8.233

	S1	S2	S3
S1		2.3020	2.3020
S2	2.3020		2.3020
S3	2.3020	2.3020

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

using model chemistry: B3LYP/CEP-31G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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