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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	-1192.551599
Energy at 298.15K	-1192.552117
HF Energy	-1192.551599
Nuclear repulsion energy	183.554075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	667	608	2.39
2	A₁	285	260	1.79
3	B₂	757	689	278.74

Atom	y (Å)	z (Å)
S1	0.000	0.667
S2	1.626	-0.333
S3	-1.626	-0.333

	S1	S2	S3
S1		1.9093	1.9093
S2	1.9093		3.2525
S3	1.9093	3.2525

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

using model chemistry: HF/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	-1192.561364
Energy at 298.15K	-1192.561943
HF Energy	-1192.561364
Nuclear repulsion energy	194.618221

Number	Element	Mulliken
1	S	0.229
2	S	-0.114
3	S	-0.114

	x	y	z	Total
	0.000	0.000	0.693	0.693
CHELPG
AIM
ESP

<r²>	119.960
(<r²>)^1/2	10.953

	S1	S2	S3
S1		2.0882	2.0882
S2	2.0882		2.0882
S3	2.0882	2.0882

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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