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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	-1194.616903
Energy at 298.15K	-1194.617281
HF Energy	-1194.616903
Nuclear repulsion energy	178.933360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	574	554	1.96
2	A₁	256	247	1.90
3	B₂	648	625	117.95

Atom	y (Å)	z (Å)
S1	0.000	0.675
S2	1.674	-0.338
S3	-1.674	-0.338

	S1	S2	S3
S1		1.9566	1.9566
S2	1.9566		3.3481
S3	1.9566	3.3481

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

using model chemistry: B3LYP/TZVP

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	-1194.605230
Energy at 298.15K	-1194.605682
HF Energy	-1194.605230
Nuclear repulsion energy	191.418100

Number	Element	Mulliken
1	S	0.230
2	S	-0.115
3	S	-0.115

	x	y	z	Total
	0.000	0.000	0.722	0.722
CHELPG
AIM
ESP

<r²>	125.052
(<r²>)^1/2	11.183

	S1	S2	S3
S1		2.1231	2.1231
S2	2.1231		2.1231
S3	2.1231	2.1231

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

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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