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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	-1590.498053
Energy at 298.15K
HF Energy	-1589.976720
Nuclear repulsion energy	347.939428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	510	478	0.00
2	A₁	200	187	0.00
3	B₁	468	438	0.00
4	B₂	335	314	0.38
5	E	443	415	0.05
5	E	443	415	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.444	0.306
S2	0.000	-1.444	0.306
S3	-1.444	0.000	-0.306
S4	1.444	0.000	-0.306

	S1	S2	S3	S4
S1		2.8886	2.1322	2.1322
S2	2.8886		2.1322	2.1322
S3	2.1322	2.1322		2.8886
S4	2.1322	2.1322	2.8886

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

using model chemistry: CCD/6-31G**

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	-1590.511005
Energy at 298.15K
HF Energy	-1589.951426
Nuclear repulsion energy	329.935086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	682	639	1.43
2	A₁	383	359	7.97
3	A₁	133	125	0.51
4	A₂	206	193	0.00
5	B₂	749	702	35.43
6	B₂	335	314	0.93

Atom	y (Å)	z (Å)
S1	1.058	0.920
S2	-1.058	0.920
S3	1.622	-0.920
S4	-1.622	-0.920

	S1	S2	S3	S4
S1		2.1159	1.9243	3.2506
S2	2.1159		3.2506	1.9243
S3	1.9243	3.2506		3.2438
S4	3.2506	1.9243	3.2438

	hartrees
Energy at 0K	-1590.506969
Energy at 298.15K
HF Energy	-1589.923011
Nuclear repulsion energy	330.834544

Atom	y (Å)	z (Å)
S1	0.952	1.298
S2	0.952	-1.298
S3	-0.952	1.298
S4	-0.952	-1.298

	S1	S2	S3	S4
S1		2.5966	1.9035	3.2196
S2	2.5966		3.2196	1.9035
S3	1.9035	3.2196		2.5966
S4	3.2196	1.9035	2.5966

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.360		S1	S3	S4	47.360
S2	S1	S3	47.360		S2	S4	S3	47.360

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	107.042		S1	S3	S4	72.958
S2	S1	S3	107.042		S2	S4	S3	72.958

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: CCD/6-31G**

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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