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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	-1194.502595
Energy at 298.15K	-1194.503042
HF Energy	-1194.502595
Nuclear repulsion energy	183.095618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	714	683	135.51
2	A₁	615	588	1.97
3	A₁	266	255	0.52

Atom	y (Å)	z (Å)
S1	0.000	0.651
S2	1.642	-0.326
S3	-1.642	-0.326

	S1	S2	S3
S1		1.9103	1.9103
S2	1.9103		3.2831
S3	1.9103	3.2831

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-1194.491703
Energy at 298.15K	-1194.492235
HF Energy	-1194.491703
Nuclear repulsion energy	196.104015

Number	Element	Mulliken
1	S	0.221
2	S	-0.110
3	S	-0.110

	x	y	z	Total
	0.000	0.000	0.434	0.434
CHELPG
AIM
ESP

<r²>	120.345
(<r²>)^1/2	10.970

	S1	S2	S3
S1		2.0724	2.0724
S2	2.0724		2.0724
S3	2.0724	2.0724

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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