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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	-1583.178505
Energy at 298.15K
HF Energy	-1582.599915
Nuclear repulsion energy	347.577762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	482	482	0.00
2	A₁	198	198	0.00
3	B₁	434	434	0.00
4	B₂	337	337	0.44
5	E	402	402	0.02
5	E	402	402	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.445	0.309
S2	0.000	-1.445	0.309
S3	-1.445	0.000	-0.309
S4	1.445	0.000	-0.309

	S1	S2	S3	S4
S1		2.8897	2.1349	2.1349
S2	2.8897		2.1349	2.1349
S3	2.1349	2.1349		2.8897
S4	2.1349	2.1349	2.8897

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

using model chemistry: MP3=FULL/3-21G*

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	-1583.204301
Energy at 298.15K
HF Energy	-1582.578120
Nuclear repulsion energy	331.250836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	695	695	0.17
2	A₁	308	308	6.78
3	A₁	135	135	1.31
4	A₂	210	210	0.00
5	B₂	793	793	212.73
6	B₂	341	341	0.57

Atom	y (Å)	z (Å)
S1	1.080	0.920
S2	-1.080	0.920
S3	1.583	-0.920
S4	-1.583	-0.920

	S1	S2	S3	S4
S1		2.1593	1.9078	3.2367
S2	2.1593		3.2367	1.9078
S3	1.9078	3.2367		3.1662
S4	3.2367	1.9078	3.1662

	hartrees
Energy at 0K	-1583.202465
Energy at 298.15K
HF Energy	-1582.557080
Nuclear repulsion energy	330.795895

Atom	y (Å)	z (Å)
S1	0.942	1.313
S2	0.942	-1.313
S3	-0.942	1.313
S4	-0.942	-1.313

	S1	S2	S3	S4
S1		2.6264	1.8840	3.2322
S2	2.6264		3.2322	1.8840
S3	1.8840	3.2322		2.6264
S4	3.2322	1.8840	2.6264

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.407		S1	S3	S4	47.407
S2	S1	S3	47.407		S2	S4	S3	47.407

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	105.301		S1	S3	S4	74.699
S2	S1	S3	105.301		S2	S4	S3	74.699

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: MP3=FULL/3-21G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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