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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	-1583.051085
Energy at 298.15K
HF Energy	-1582.600698
Nuclear repulsion energy	350.292803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	516	482	0.00
2	A₁	199	186	0.00
3	B₁	472	441	0.00
4	B₂	353	330	0.65
5	E	443	414	0.04
5	E	443	414	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.436	0.299
S2	0.000	-1.436	0.299
S3	-1.436	0.000	-0.299
S4	1.436	0.000	-0.299

	S1	S2	S3	S4
S1		2.8722	2.1170	2.1170
S2	2.8722		2.1170	2.1170
S3	2.1170	2.1170		2.8722
S4	2.1170	2.1170	2.8722

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

using model chemistry: CISD/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	-1583.058901
Energy at 298.15K
HF Energy	-1582.584397
Nuclear repulsion energy	334.749963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	708	661	3.46
2	A₁	450	420	7.40
3	A₁	142	132	0.27
4	A₂	224	209	0.00
5	B₂	696	650	114.69
6	B₂	362	338	0.73

Atom	y (Å)	z (Å)
S1	1.022	0.903
S2	-1.022	0.903
S3	1.624	-0.903
S4	-1.624	-0.903

	S1	S2	S3	S4
S1		2.0447	1.9046	3.2047
S2	2.0447		3.2047	1.9046
S3	1.9046	3.2047		3.2487
S4	3.2047	1.9046	3.2487

	hartrees
Energy at 0K	-1583.049398
Energy at 298.15K
HF Energy	-1582.558814
Nuclear repulsion energy	335.198509

Atom	y (Å)	z (Å)
S1	0.939	1.283
S2	0.939	-1.283
S3	-0.939	1.283
S4	-0.939	-1.283

	S1	S2	S3	S4
S1		2.5653	1.8770	3.1787
S2	2.5653		3.1787	1.8770
S3	1.8770	3.1787		2.5653
S4	3.1787	1.8770	2.5653

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	47.284		S1	S3	S4	47.284
S2	S1	S3	47.284		S2	S4	S3	47.284

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	S2	S4	108.427		S1	S3	S4	71.573
S2	S1	S3	108.427		S2	S4	S3	71.573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	792	740	0.00
2	A_g	310	290	0.00
3	A_u	261	244	0.00
4	B_1u	997	932	4343.29
5	B_2u	127i	119i	22.81
6	B_3g	355	332	0.00

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: CISD/3-21G*

States and conformations

Conformer 1 (D2D)

Conformer 2 (C2V)

Conformer 3 (D2H)

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