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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	-29.762156
Energy at 298.15K	-29.762673
HF Energy	-29.762156
Nuclear repulsion energy	25.782694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	668	603	3.21
2	A₁	288	260	3.87
3	B₂	764	690	303.35

Atom	y (Å)	z (Å)
S1	0.000	0.664
S2	1.630	-0.332
S3	-1.630	-0.332

	S1	S2	S3
S1		1.9107	1.9107
S2	1.9107		3.2610
S3	1.9107	3.2610

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	-29.778599
Energy at 298.15K	-29.779215
HF Energy	-29.778599
Nuclear repulsion energy	27.481988

Number	Element	Mulliken
1	S	0.373
2	S	-0.186
3	S	-0.186

	x	y	z	Total
	0.000	0.000	0.999	0.999
CHELPG
AIM
ESP

<r²>	59.204
(<r²>)^1/2	7.694

	S1	S2	S3
S1		2.0796	2.0796
S2	2.0796		2.0796
S3	2.0796	2.0796

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)