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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	-1188.655251
Energy at 298.15K	-1188.655286
HF Energy	-1188.655251
Nuclear repulsion energy	163.240707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	453	445	40.06
2	A₁	432	424	0.31
3	A₁	186	183	1.10

Atom	y (Å)	z (Å)
S1	0.000	0.771
S2	1.815	-0.385
S3	-1.815	-0.385

	S1	S2	S3
S1		2.1517	2.1517
S2	2.1517		3.6298
S3	2.1517	3.6298

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

using model chemistry: B97D3/3-21G

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	-1188.643424
Energy at 298.15K	-1188.643606
HF Energy	-1188.643424
Nuclear repulsion energy	172.137504

Number	Element	Mulliken
1	S	0.086
2	S	-0.043
3	S	-0.043

	x	y	z	Total
	0.000	0.000	0.631	0.631
CHELPG
AIM
ESP

<r²>	144.746
(<r²>)^1/2	12.031

	S1	S2	S3
S1		2.3610	2.3610
S2	2.3610		2.3610
S3	2.3610	2.3610

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

using model chemistry: B97D3/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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