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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	-1590.624757
Energy at 298.15K
HF Energy	-1590.069510
Nuclear repulsion energy	343.410487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	501	481	0.00
2	A₁	190	183	0.00
3	B₁	446	428	0.00
4	B₂	317	305	0.07
5	E	424	407	0.02
5	E	424	407	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.462	0.315
S2	0.000	-1.462	0.315
S3	-1.462	0.000	-0.315
S4	1.462	0.000	-0.315

	S1	S2	S3	S4
S1		2.9234	2.1612	2.1612
S2	2.9234		2.1612	2.1612
S3	2.1612	2.1612		2.9234
S4	2.1612	2.1612	2.9234

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

using model chemistry: QCISD/cc-pVDZ

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	-1590.637081
Energy at 298.15K
HF Energy	-1590.038180
Nuclear repulsion energy	328.043216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	670	643	0.87
2	A₁	364	349	9.58
3	A₁	133	128	1.44
4	A₂	207	199	0.00
5	B₂	602	577	334.17
6	B₂	327	314	0.55

Atom	y (Å)	z (Å)
S1	1.084	0.939
S2	-1.084	0.939
S3	1.578	-0.939
S4	-1.578	-0.939

	S1	S2	S3	S4
S1		2.1671	1.9429	3.2580
S2	2.1671		3.2580	1.9429
S3	1.9429	3.2580		3.1563
S4	3.2580	1.9429	3.1563

	hartrees
Energy at 0K	-1590.630270
Energy at 298.15K
HF Energy	-1590.013440
Nuclear repulsion energy	330.131403

Atom	y (Å)	z (Å)
S1	0.960	1.293
S2	0.960	-1.293
S3	-0.960	1.293
S4	-0.960	-1.293

	S1	S2	S3	S4
S1		2.5854	1.9190	3.2198
S2	2.5854		3.2198	1.9190
S3	1.9190	3.2198		2.5854
S4	3.2198	1.9190	2.5854

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.441		S1	S3	S4	47.441
S2	S1	S3	47.441		S2	S4	S3	47.441

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	104.747		S1	S3	S4	75.253
S2	S1	S3	104.747		S2	S4	S3	75.253

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/cc-pVDZ

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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