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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	-1194.557608
Energy at 298.15K	-1194.558084
HF Energy	-1194.557608
Nuclear repulsion energy	183.591416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	741	708	156.50
2	A₁	642	614	2.00
3	A₁	266	255	0.99

Atom	y (Å)	z (Å)
S1	0.000	0.663
S2	1.628	-0.332
S3	-1.628	-0.332

	S1	S2	S3
S1		1.9081	1.9081
S2	1.9081		3.2566
S3	1.9081	3.2566

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-1194.560864
Energy at 298.15K	-1194.561421
HF Energy	-1194.560864
Nuclear repulsion energy	196.026390

Number	Element	Mulliken
1	S	0.199
2	S	-0.099
3	S	-0.099

	x	y	z	Total
	0.000	0.000	0.559	0.559
CHELPG
AIM
ESP

<r²>	119.531
(<r²>)^1/2	10.933

	S1	S2	S3
S1		2.0732	2.0732
S2	2.0732		2.0732
S3	2.0732	2.0732

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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