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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	-1188.985111
Energy at 298.15K	-1188.985521
HF Energy	-1188.985111
Nuclear repulsion energy	181.028576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	680	657	103.95
2	A₁	593	573	2.05
3	A₁	264	255	2.44

Atom	y (Å)	z (Å)
S1	0.000	0.661
S2	1.659	-0.330
S3	-1.659	-0.330

	S1	S2	S3
S1		1.9325	1.9325
S2	1.9325		3.3180
S3	1.9325	3.3180

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

using model chemistry: TPSSh/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	-1188.967250
Energy at 298.15K	-1188.967712
HF Energy	-1188.967250
Nuclear repulsion energy	194.149814

Number	Element	Mulliken
1	S	0.178
2	S	-0.089
3	S	-0.089

	x	y	z	Total
	0.000	0.000	0.640	0.640
CHELPG
AIM
ESP

<r²>	123.036
(<r²>)^1/2	11.092

	S1	S2	S3
S1		2.0933	2.0933
S2	2.0933		2.0933
S3	2.0933	2.0933

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

using model chemistry: TPSSh/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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