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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	-1194.616732
Energy at 298.15K	-1194.617095
HF Energy	-1194.616732
Nuclear repulsion energy	179.244342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	634	612	126.80
2	A₁	563	544	2.18
3	A₁	259	250	2.42

Atom	y (Å)	z (Å)
S1	0.000	0.672
S2	1.673	-0.336
S3	-1.673	-0.336

	S1	S2	S3
S1		1.9527	1.9527
S2	1.9527		3.3457
S3	1.9527	3.3457

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

using model chemistry: B3LYP/6-311G*

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	-1194.603957
Energy at 298.15K	-1194.604383
HF Energy	-1194.603957
Nuclear repulsion energy	191.283552

Number	Element	Mulliken
1	S	0.243
2	S	-0.121
3	S	-0.121

	x	y	z	Total
	0.000	0.000	0.685	0.685
CHELPG
AIM
ESP

<r²>	125.400
(<r²>)^1/2	11.198

	S1	S2	S3
S1		2.1246	2.1246
S2	2.1246		2.1246
S3	2.1246	2.1246

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

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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