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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	-1194.157628
Energy at 298.15K	-1194.158083
HF Energy	-1194.157628
Nuclear repulsion energy	182.773189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	725	695	131.56
2	A₁	625	598	2.41
3	A₁	267	256	1.31

Atom	y (Å)	z (Å)
S1	0.000	0.657
S2	1.642	-0.328
S3	-1.642	-0.328

	S1	S2	S3
S1		1.9146	1.9146
S2	1.9146		3.2834
S3	1.9146	3.2834

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-1194.151721
Energy at 298.15K	-1194.152277
HF Energy	-1194.151721
Nuclear repulsion energy	196.184591

Number	Element	Mulliken
1	S	0.241
2	S	-0.120
3	S	-0.120

	x	y	z	Total
	0.000	0.000	0.575	0.575
CHELPG
AIM
ESP

<r²>	120.429
(<r²>)^1/2	10.974

	S1	S2	S3
S1		2.0716	2.0716
S2	2.0716		2.0716
S3	2.0716	2.0716

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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