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State	Conformation	minimum conformation	conformer description	state description
1	1	no	D2D	¹A₁
1	2	yes	C2V	¹A₁
1	3	no	D2H	¹A_G

	hartrees
Energy at 0K	-1591.081054
Energy at 298.15K
HF Energy	-1590.070194
Nuclear repulsion energy	346.830838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	501	501	0.00
2	A₁	198	198	0.00
3	B₁	455	455	0.00
4	B₂	319	319	0.08
5	E	430	430	0.02
5	E	430	430	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.446	0.315
S2	0.000	-1.446	0.315
S3	-1.446	0.000	-0.315
S4	1.446	0.000	-0.315

	S1	S2	S3	S4
S1		2.8927	2.1404	2.1404
S2	2.8927		2.1404	2.1404
S3	2.1404	2.1404		2.8927
S4	2.1404	2.1404	2.8927

All results from a given calculation for S₄ (Sulfur tetramer)

using model chemistry: MP3=FULL/6-311G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-1591.095425
Energy at 298.15K
HF Energy	-1590.035882
Nuclear repulsion energy	327.790488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	648	648	0.17
2	A₁	365	365	7.33
3	A₁	132	132	0.17
4	A₂	195	195	0.00
5	B₂	766	766	297.86
6	B₂	330	330	1.81

Atom	y (Å)	z (Å)
S1	1.072	0.921
S2	-1.072	0.921
S3	1.638	-0.921
S4	-1.638	-0.921

	S1	S2	S3	S4
S1		2.1440	1.9272	3.2771
S2	2.1440		3.2771	1.9272
S3	1.9272	3.2771		3.2768
S4	3.2771	1.9272	3.2768

	hartrees
Energy at 0K	-1591.089190
Energy at 298.15K
HF Energy	-1590.009274
Nuclear repulsion energy	331.739140

Atom	y (Å)	z (Å)
S1	0.947	1.298
S2	0.947	-1.298
S3	-0.947	1.298
S4	-0.947	-1.298

	S1	S2	S3	S4
S1		2.5968	1.8934	3.2138
S2	2.5968		3.2138	1.8934
S3	1.8934	3.2138		2.5968
S4	3.2138	1.8934	2.5968

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.489		S1	S3	S4	47.489
S2	S1	S3	47.489		S2	S4	S3	47.489

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.092		S1	S3	S4	72.908
S2	S1	S3	107.092		S2	S4	S3	72.908

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	90.000		S1	S3	S4	90.000
S2	S1	S3	90.000		S2	S4	S3	90.000

All results from a given calculation for S4 (Sulfur tetramer)

using model chemistry: MP3=FULL/6-311G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

All results from a given calculation for S₄ (Sulfur tetramer)