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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	-1194.245369
Energy at 298.15K	-1194.245762
HF Energy	-1194.057026
Nuclear repulsion energy	180.510461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	670	644	89.02
2	A₁	577	555	1.01
3	A₁	256	246	0.62

Atom	y (Å)	z (Å)
S1	0.000	0.668
S2	1.660	-0.334
S3	-1.660	-0.334

	S1	S2	S3
S1		1.9393	1.9393
S2	1.9393		3.3205
S3	1.9393	3.3205

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

using model chemistry: B2PLYP/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	-1194.233400
Energy at 298.15K	-1194.233885
HF Energy	-1194.056712
Nuclear repulsion energy	193.821412

Number	Element	Mulliken
1	S	0.280
2	S	-0.140
3	S	-0.140

	x	y	z	Total
	0.000	0.000	0.493	0.493
CHELPG
AIM
ESP

<r²>	123.211
(<r²>)^1/2	11.100

	S1	S2	S3
S1		2.0968	2.0968
S2	2.0968		2.0968
S3	2.0968	2.0968

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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