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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	-1592.886562
Energy at 298.15K
HF Energy	-1592.886562
Nuclear repulsion energy	348.327620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	508	508	0.00
2	A₁	197	197	0.00
3	B₁	445	445	0.00
4	B₂	299	299	0.00
5	E	417	417	0.03
5	E	417	417	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.441	0.310
S2	0.000	-1.441	0.310
S3	-1.441	0.000	-0.310
S4	1.441	0.000	-0.310

	S1	S2	S3	S4
S1		2.8826	2.1306	2.1306
S2	2.8826		2.1306	2.1306
S3	2.1306	2.1306		2.8826
S4	2.1306	2.1306	2.8826

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

using model chemistry: B3LYPultrafine/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	-1592.916833
Energy at 298.15K
HF Energy	-1592.916833
Nuclear repulsion energy	330.028723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	675	675	6.21
2	A₁	372	372	4.89
3	A₁	107	107	0.24
4	A₂	210	210	0.00
5	B₂	648	648	118.62
6	B₂	333	333	0.22

Atom	y (Å)	z (Å)
S1	1.058	0.912
S2	-1.058	0.912
S3	1.639	-0.912
S4	-1.639	-0.912

	S1	S2	S3	S4
S1		2.1170	1.9146	3.2566
S2	2.1170		3.2566	1.9146
S3	1.9146	3.2566		3.2780
S4	3.2566	1.9146	3.2780

	hartrees
Energy at 0K	-1592.910657
Energy at 298.15K
HF Energy	-1592.910657
Nuclear repulsion energy	333.985122

Atom	y (Å)	z (Å)
S1	0.948	1.278
S2	0.948	-1.278
S3	-0.948	1.278
S4	-0.948	-1.278

	S1	S2	S3	S4
S1		2.5559	1.8966	3.1827
S2	2.5559		3.1827	1.8966
S3	1.8966	3.1827		2.5559
S4	3.1827	1.8966	2.5559

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.431		S1	S3	S4	47.431
S2	S1	S3	47.431		S2	S4	S3	47.431

<r²>	170.738
(<r²>)^1/2	13.067

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.650		S1	S3	S4	72.350
S2	S1	S3	107.650		S2	S4	S3	72.350

Number	Element	Mulliken
1	S	0.129
2	S	0.129
3	S	-0.129
4	S	-0.129

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

using model chemistry: B3LYPultrafine/cc-pCVTZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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