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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	D3H	¹A₁^'

	hartrees
Energy at 0K	-29.635461
Energy at 298.15K	-29.635751
HF Energy	-29.635461
Nuclear repulsion energy	24.013771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	554	506	0.00
2	A₁	226	206	3.23
3	B₂	579	528	259.70

Atom	y (Å)	z (Å)
S1	0.000	0.736
S2	1.736	-0.368
S3	-1.736	-0.368

	S1	S2	S3
S1		2.0567	2.0567
S2	2.0567		3.4712
S3	2.0567	3.4712

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

using model chemistry: HF/CEP-121G

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	-29.657877
Energy at 298.15K	-29.658273
HF Energy	-29.657877
Nuclear repulsion energy	25.470966

Number	Element	Mulliken
1	S	0.178
2	S	-0.089
3	S	-0.089

	x	y	z	Total
	0.000	0.000	0.879	0.879
CHELPG
AIM
ESP

<r²>	65.502
(<r²>)^1/2	8.093

	S1	S2	S3
S1		2.2438	2.2438
S2	2.2438		2.2438
S3	2.2438	2.2438

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

using model chemistry: HF/CEP-121G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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