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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	-1194.617559
Energy at 298.15K	-1194.617941
HF Energy	-1194.617559
Nuclear repulsion energy	178.780659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	657	638	118.65
2	A₁	580	563	1.01
3	A₁	251	244	0.69

Atom	y (Å)	z (Å)
S1	0.000	0.678
S2	1.674	-0.339
S3	-1.674	-0.339

	S1	S2	S3
S1		1.9589	1.9589
S2	1.9589		3.3476
S3	1.9589	3.3476

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	-1194.604627
Energy at 298.15K	-1194.605082
HF Energy	-1194.604627
Nuclear repulsion energy	191.096823

Number	Element	Mulliken
1	S	0.193
2	S	-0.096
3	S	-0.096

	x	y	z	Total
	0.000	0.000	0.565	0.565
CHELPG
AIM
ESP

<r²>	125.046
(<r²>)^1/2	11.182

	S1	S2	S3
S1		2.1267	2.1267
S2	2.1267		2.1267
S3	2.1267	2.1267

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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