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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	-1583.136744
Energy at 298.15K
HF Energy	-1582.599706
Nuclear repulsion energy	347.125578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	477	459	0.00
2	A₁	198	191	0.00
3	B₁	420	404	0.00
4	B₂	335	322	0.49
5	E	394	379	0.00
5	E	394	379	0.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.446	0.311
S2	0.000	-1.446	0.311
S3	-1.446	0.000	-0.311
S4	1.446	0.000	-0.311

	S1	S2	S3	S4
S1		2.8925	2.1380	2.1380
S2	2.8925		2.1380	2.1380
S3	2.1380	2.1380		2.8925
S4	2.1380	2.1380	2.8925

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

using model chemistry: QCISD/3-21G*

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	-1583.159879
Energy at 298.15K
HF Energy	-1582.579020
Nuclear repulsion energy	331.378201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	687	660	0.48
2	A₁	334	321	8.25
3	A₁	131	125	1.47
4	A₂	213	205	0.00
5	B₂	629	604	294.13
6	B₂	338	325	0.36

Atom	y (Å)	z (Å)
S1	1.070	0.922
S2	-1.070	0.922
S3	1.584	-0.922
S4	-1.584	-0.922

	S1	S2	S3	S4
S1		2.1404	1.9147	3.2322
S2	2.1404		3.2322	1.9147
S3	1.9147	3.2322		3.1683
S4	3.2322	1.9147	3.1683

	hartrees
Energy at 0K	-1583.155155
Energy at 298.15K
HF Energy	-1582.556913
Nuclear repulsion energy	330.865928

Atom	y (Å)	z (Å)
S1	0.946	1.307
S2	0.946	-1.307
S3	-0.946	1.307
S4	-0.946	-1.307

	S1	S2	S3	S4
S1		2.6130	1.8921	3.2261
S2	2.6130		3.2261	1.8921
S3	1.8921	3.2261		2.6130
S4	3.2261	1.8921	2.6130

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.433		S1	S3	S4	47.433
S2	S1	S3	47.433		S2	S4	S3	47.433

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.570		S1	S3	S4	74.430
S2	S1	S3	105.570		S2	S4	S3	74.430

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: QCISD/3-21G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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