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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	-1192.330848
Energy at 298.15K	-1192.331027
HF Energy	-1192.330848
Nuclear repulsion energy	169.809664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	504	454	0.10
2	A₁	216	195	2.25
3	B₂	509	459	215.24

Atom	y (Å)	z (Å)
S1	0.000	0.748
S2	1.740	-0.374
S3	-1.740	-0.374

	S1	S2	S3
S1		2.0701	2.0701
S2	2.0701		3.4800
S3	2.0701	3.4800

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

using model chemistry: HF/SDD

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	-1192.360232
Energy at 298.15K	-1192.360545
HF Energy	-1192.360232
Nuclear repulsion energy	176.923940

Number	Element	Mulliken
1	S	0.116
2	S	-0.058
3	S	-0.058

	x	y	z	Total
	0.000	0.000	0.749	0.749
CHELPG
AIM
ESP

<r²>	136.008
(<r²>)^1/2	11.662

	S1	S2	S3
S1		2.2971	2.2971
S2	2.2971		2.2971
S3	2.2971	2.2971

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

using model chemistry: HF/SDD

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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