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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	-1194.659485
Energy at 298.15K	-1194.659870
HF Energy	-1194.659485
Nuclear repulsion energy	181.300404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	658	649	119.72
2	A₁	577	569	2.28
3	A₁	258	255	0.74

Atom	y (Å)	z (Å)
S1	0.000	0.659
S2	1.657	-0.329
S3	-1.657	-0.329

	S1	S2	S3
S1		1.9294	1.9294
S2	1.9294		3.3142
S3	1.9294	3.3142

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

using model chemistry: B97D3/Def2TZVPP

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	-1194.637713
Energy at 298.15K	-1194.638162
HF Energy	-1194.637713
Nuclear repulsion energy	194.659233

Number	Element	Mulliken
1	S	0.232
2	S	-0.116
3	S	-0.116

	x	y	z	Total
	0.000	0.000	0.487	0.487
CHELPG
AIM
ESP

<r²>	122.021
(<r²>)^1/2	11.046

	S1	S2	S3
S1		2.0878	2.0878
S2	2.0878		2.0878
S3	2.0878	2.0878

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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