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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	-1592.146529
Energy at 298.15K
HF Energy	-1592.146529
Nuclear repulsion energy	349.503854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	508	508	0.00
2	A₁	205	205	0.00
3	B₁	427	427	0.00
4	B₂	278	278	0.01
5	E	400	400	0.17
5	E	400	400	0.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.432	0.323
S2	0.000	-1.432	0.323
S3	-1.432	0.000	-0.323
S4	1.432	0.000	-0.323

	S1	S2	S3	S4
S1		2.8640	2.1258	2.1258
S2	2.8640		2.1258	2.1258
S3	2.1258	2.1258		2.8640
S4	2.1258	2.1258	2.8640

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

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

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	-1592.189194
Energy at 298.15K
HF Energy	-1592.189194
Nuclear repulsion energy	331.340059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	685	685	3.78
2	A₁	322	322	4.93
3	A₁	94	94	1.49
4	A₂	218	218	0.00
5	B₂	656	656	89.33
6	B₂	326	326	0.00

Atom	y (Å)	z (Å)
S1	1.095	0.930
S2	-1.095	0.930
S3	1.543	-0.930
S4	-1.543	-0.930

	S1	S2	S3	S4
S1		2.1896	1.9129	3.2276
S2	2.1896		3.2276	1.9129
S3	1.9129	3.2276		3.0866
S4	3.2276	1.9129	3.0866

	hartrees
Energy at 0K	-1592.187279
Energy at 298.15K
HF Energy	-1592.187279
Nuclear repulsion energy	334.109190

Atom	y (Å)	z (Å)
S1	0.952	1.272
S2	0.952	-1.272
S3	-0.952	1.272
S4	-0.952	-1.272

	S1	S2	S3	S4
S1		2.5446	1.9031	3.1776
S2	2.5446		3.1776	1.9031
S3	1.9031	3.1776		2.5446
S4	3.1776	1.9031	2.5446

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.652		S1	S3	S4	47.652
S2	S1	S3	47.652		S2	S4	S3	47.652

<r²>	169.442
(<r²>)^1/2	13.017

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	103.560		S1	S3	S4	76.440
S2	S1	S3	103.560		S2	S4	S3	76.440

Number	Element	Mulliken
1	S	0.098
2	S	0.098
3	S	-0.098
4	S	-0.098

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

using model chemistry: PBEPBEultrafine/cc-pV(T+d)Z

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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