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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	-1588.719714
Energy at 298.15K
HF Energy	-1588.719714
Nuclear repulsion energy	354.423519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	532	532	0.00
2	A₁	219	219	0.00
3	B₁	441	441	0.00
4	B₂	285	285	0.00
5	E	419	419	0.12
5	E	419	419	0.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.409	0.329
S2	0.000	-1.409	0.329
S3	-1.409	0.000	-0.329
S4	1.409	0.000	-0.329

	S1	S2	S3	S4
S1		2.8176	2.0981	2.0981
S2	2.8176		2.0981	2.0981
S3	2.0981	2.0981		2.8176
S4	2.0981	2.0981	2.8176

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

using model chemistry: LSDA/cc-pCVTZ

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	-1588.761413
Energy at 298.15K
HF Energy	-1588.761413
Nuclear repulsion energy	338.220036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	717	717	2.58
2	A₁	328	328	4.02
3	A₁	98	98	4.58
4	A₂	241	241	0.00
5	B₂	681	681	82.77
6	B₂	340	340	0.00

Atom	y (Å)	z (Å)
S1	1.103	0.932
S2	-1.103	0.932
S3	1.428	-0.932
S4	-1.428	-0.932

	S1	S2	S3	S4
S1		2.2063	1.8922	3.1434
S2	2.2063		3.1434	1.8922
S3	1.8922	3.1434		2.8558
S4	3.1434	1.8922	2.8558

	hartrees
Energy at 0K	-1588.760664
Energy at 298.15K
HF Energy	-1588.760664
Nuclear repulsion energy	339.640568

Atom	y (Å)	z (Å)
S1	0.943	1.242
S2	0.943	-1.242
S3	-0.943	1.242
S4	-0.943	-1.242

	S1	S2	S3	S4
S1		2.4835	1.8859	3.1184
S2	2.4835		3.1184	1.8859
S3	1.8859	3.1184		2.4835
S4	3.1184	1.8859	2.4835

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.821		S1	S3	S4	47.821
S2	S1	S3	47.821		S2	S4	S3	47.821

<r²>	165.471
(<r²>)^1/2	12.864

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	99.883		S1	S3	S4	80.117
S2	S1	S3	99.883		S2	S4	S3	80.117

Number	Element	Mulliken
1	S	0.079
2	S	0.079
3	S	-0.079
4	S	-0.079

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

using model chemistry: LSDA/cc-pCVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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