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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	-1194.460210
Energy at 298.15K	-1194.460609
HF Energy	-1194.460210
Nuclear repulsion energy	180.611450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	B₂	663	638	133.62
2	A₁	584	562	2.44
3	A₁	265	255	2.69

Atom	y (Å)	z (Å)
S1	0.000	0.664
S2	1.662	-0.332
S3	-1.662	-0.332

	S1	S2	S3
S1		1.9374	1.9374
S2	1.9374		3.3232
S3	1.9374	3.3232

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

using model chemistry: B3PW91/6-311G*

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	-1194.450453
Energy at 298.15K	-1194.450934
HF Energy	-1194.450453
Nuclear repulsion energy	193.253868

Number	Element	Mulliken
1	S	0.250
2	S	-0.125
3	S	-0.125

	x	y	z	Total
	0.000	0.000	0.672	0.672
CHELPG
AIM
ESP

<r²>	123.715
(<r²>)^1/2	11.123

	S1	S2	S3
S1		2.1030	2.1030
S2	2.1030		2.1030
S3	2.1030	2.1030

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

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (D3H)

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