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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	-1194.109993
Energy at 298.15K	-1194.110383
HF Energy	-1194.109993
Nuclear repulsion energy	180.826658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	668	660	117.59
2	A₁	583	576	2.20
3	A₁	254	251	0.67

Atom	y (Å)	z (Å)
S1	0.000	0.659
S2	1.662	-0.330
S3	-1.662	-0.330

	S1	S2	S3
S1		1.9342	1.9342
S2	1.9342		3.3244
S3	1.9342	3.3244

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

using model chemistry: PBEPBE/Def2TZVPP

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	-1194.093332
Energy at 298.15K	-1194.093822
HF Energy	-1194.093332
Nuclear repulsion energy	194.596883

Number	Element	Mulliken
1	S	0.218
2	S	-0.109
3	S	-0.109

	x	y	z	Total
	0.000	0.000	0.466	0.466
CHELPG
AIM
ESP

<r²>	122.678
(<r²>)^1/2	11.076

	S1	S2	S3
S1		2.0885	2.0885
S2	2.0885		2.0885
S3	2.0885	2.0885

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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